************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:27:00 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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 0.03921860 Isotope 1 1 : 0.00000000 0.00000000 -1.36078140 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 -1.3607813984 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016 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 : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.537655 0.000000 1.000000 0.000000 IC 0.537655 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 939968.73 MHz ( 31.353982 cm-1) @ Nuclear repulsion energy : 12.142857142857 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 -0.69406517 -1.76413759 -5.88452958 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.885108 -10.716483 -8.076622 -2.637295 -0.647419 -0.246759 -0.222224 -0.033630 -0.010608 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:27:00 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.222036720 2.46D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.999495 @ MULPOP H 0.39; Cl -0.39; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.525767462 5.33D-01 -3.04D-01 5 2 2 0 Virial theorem: -V/T = 1.992597 @ MULPOP H 0.13; Cl -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.542108110 1.28D-01 -1.63D-02 5 2 2 0 Virial theorem: -V/T = 1.994384 @ MULPOP H 0.11; Cl -0.11; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.543699440 2.54D-02 -1.59D-03 5 2 2 0 Virial theorem: -V/T = 1.994112 @ MULPOP H 0.12; Cl -0.12; ----------------------------------------------------------------------------- @ 5 -459.543784806 3.54D-03 -8.54D-05 5 2 2 0 Virial theorem: -V/T = 1.994112 @ MULPOP H 0.13; Cl -0.13; ----------------------------------------------------------------------------- @ 6 -459.543786777 7.19D-04 -1.97D-06 5 2 2 0 Virial theorem: -V/T = 1.994113 @ MULPOP H 0.13; Cl -0.13; ----------------------------------------------------------------------------- @ 7 -459.543786860 1.43D-04 -8.25D-08 5 2 2 0 Virial theorem: -V/T = 1.994114 @ MULPOP H 0.13; Cl -0.13; ----------------------------------------------------------------------------- @ 8 -459.543786863 2.51D-05 -3.07D-09 5 2 2 0 Virial theorem: -V/T = 1.994113 @ MULPOP H 0.13; Cl -0.13; ----------------------------------------------------------------------------- @ 9 -459.543786863 2.73D-06 -5.26D-11 5 2 2 0 Virial theorem: -V/T = 1.994114 @ MULPOP H 0.13; Cl -0.13; ----------------------------------------------------------------------------- @ 10 -459.543786863 3.40D-07 -6.25D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.543786862818 3.40D-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 -104.80132039 -10.57189087 -8.05048376 -1.28794550 -0.71066337 0.15337041 0.32219588 0.42819390 0.64737171 0.68265514 1.05318590 1.49497544 1.53224764 1.97545253 2.21391296 2.36304615 2.64008142 3.34084657 3.85430088 4.09437611 4.32176399 4.75271948 5.36228596 8.77685100 9.49409204 2 B1 -8.02663223 -0.49231773 0.42288881 0.59586149 1.23232967 1.72086309 2.13302059 2.39558184 2.80836356 4.07615597 4.38259534 5.70823160 3 B2 -8.02663223 -0.49231773 0.42288881 0.59586149 1.23232967 1.72086309 2.13302059 2.39558184 2.80836356 4.07615597 4.38259534 5.70823160 4 A2 0.64737171 2.21391296 2.36304615 4.09437611 E(LUMO) : 0.15337041 au (symmetry 1) - E(HOMO) : -0.49231773 au (symmetry 3) ------------------------------------------ gap : 0.64568814 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.543786862818 @ Nuclear repulsion: 12.142857142857 @ Electronic energy: -471.686644005675 @ Final gradient norm: 0.000000339648 Date and time (Linux) : Thu Jan 16 08:27:00 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 -0.0001 0.0188 0.0495 -1.0141 -0.7684 0.0713 -0.2175 2 H :s -0.0002 -0.0062 -0.0162 0.4441 0.1967 0.5611 -2.3223 3 H :s 0.0000 -0.0057 -0.0182 0.3833 0.2988 3.6423 -1.2519 4 H :pz -0.0000 0.0036 0.0086 -0.0484 -0.0304 -0.0261 -0.0304 5 H :pz -0.0001 0.0024 0.0055 0.0005 0.0013 0.3395 -0.2076 6 H :dxx -0.0000 -0.0005 -0.0009 0.0054 0.0081 0.0233 0.0506 7 H :dyy -0.0000 -0.0005 -0.0009 0.0054 0.0081 0.0233 0.0506 8 H :dzz -0.0000 0.0013 0.0029 -0.0113 -0.0057 0.0238 0.0464 9 Cl :s -1.0000 -0.0010 -0.0004 0.0011 0.0001 0.0025 0.0209 10 Cl :s 0.0003 0.9944 -0.0133 0.0200 0.0042 -0.0180 0.1435 11 Cl :s 0.0011 -0.0056 0.0044 -0.8593 0.4127 -0.3329 0.4038 12 Cl :s 0.0001 0.0029 -0.0087 0.0286 0.0278 0.3882 0.0560 13 Cl :s -0.0003 -0.0060 -0.0011 0.1196 0.1839 -4.8460 2.3693 14 Cl :pz -0.0001 -0.0116 -1.0036 -0.0517 -0.0762 -0.0246 0.0919 15 Cl :pz -0.0004 -0.0028 -0.0208 0.2619 0.6658 0.0172 0.4987 16 Cl :pz 0.0001 0.0030 0.0142 -0.0060 0.0511 0.1143 -0.2364 17 Cl :pz 0.0001 0.0019 0.0106 -0.0754 -0.0717 1.2297 -2.3278 18 Cl :dxx -0.0001 -0.0001 -0.0016 0.0134 0.0221 0.0598 0.0515 19 Cl :dyy -0.0001 -0.0001 -0.0016 0.0134 0.0221 0.0598 0.0515 20 Cl :dzz -0.0001 -0.0001 -0.0027 -0.0176 -0.0260 0.0542 -0.0652 21 Cl :dxx -0.0000 0.0016 -0.0013 0.0038 0.0169 0.3837 0.0111 22 Cl :dyy -0.0000 0.0016 -0.0013 0.0038 0.0169 0.3837 0.0111 23 Cl :dzz -0.0000 0.0016 -0.0012 -0.0243 -0.0254 0.2378 0.0730 24 Cl :fxxz 0.0000 0.0004 0.0022 -0.0029 0.0003 0.0332 -0.0578 25 Cl :fyyz 0.0000 0.0004 0.0022 -0.0029 0.0003 0.0332 -0.0578 26 Cl :fzzz 0.0000 0.0002 0.0019 0.0033 0.0093 0.0383 -0.0647 Orbital 8 9 10 11 12 13 14 1 H :s 0.0048 0.0000 0.4648 -1.2300 1.6556 -2.6323 2.1386 2 H :s -2.0284 -0.0000 2.0809 5.3480 0.5123 4.8085 -1.2559 3 H :s -2.3055 -0.0000 4.1559 0.5787 -2.7265 0.5471 1.8077 4 H :pz 0.0118 0.0000 -0.0331 -0.0986 -0.0393 0.2155 -0.2155 5 H :pz -0.3897 -0.0000 1.0705 -1.1101 -0.1540 1.8301 0.6811 6 H :dxx 0.0220 0.0070 0.0508 -0.0504 0.1210 -0.2392 0.1729 7 H :dyy 0.0220 -0.0070 0.0508 -0.0504 0.1210 -0.2392 0.1729 8 H :dzz 0.0149 -0.0000 0.0221 -0.2608 0.0973 -0.0887 0.0910 9 Cl :s 0.0045 0.0000 -0.0164 -0.0361 0.0839 -0.0539 -0.0787 10 Cl :s 0.1281 0.0000 -0.1772 -0.2653 0.9060 -0.2458 -0.6905 11 Cl :s 0.1074 0.0000 -0.0669 -0.6570 2.9189 -0.1039 -1.9950 12 Cl :s -1.3488 -0.0000 1.3528 0.6263 -3.1014 -1.7995 1.7175 13 Cl :s 8.8154 -0.0000 -11.1843 -2.7018 9.7268 3.0576 -7.4697 14 Cl :pz -1.0688 -0.0000 -0.2383 0.9662 0.6266 -1.8549 -2.9844 15 Cl :pz -4.0624 -0.0000 -1.2533 3.5785 2.4257 -5.8300 -9.4769 16 Cl :pz 1.3950 0.0000 0.5364 -1.4806 -0.6977 3.3070 4.6574 17 Cl :pz 0.8783 0.0000 3.0992 0.1531 -1.6114 2.5883 5.1639 18 Cl :dxx -0.1903 -0.0839 0.2323 0.0983 -0.5774 -0.1560 0.0702 19 Cl :dyy -0.1903 0.0839 0.2323 0.0983 -0.5774 -0.1560 0.0702 20 Cl :dzz -0.2793 -0.0000 0.1335 -0.0088 -0.3652 -0.4974 0.6065 21 Cl :dxx -1.0240 -0.4479 1.3107 0.4768 -2.2047 -1.1447 1.5421 22 Cl :dyy -1.0240 0.4479 1.3107 0.4768 -2.2047 -1.1447 1.5421 23 Cl :dzz -1.0158 -0.0000 0.5387 -0.8798 -2.9351 -0.3725 0.9194 24 Cl :fxxz 0.1177 0.0105 0.1253 -0.1092 0.0291 0.3328 0.6575 25 Cl :fyyz 0.1177 -0.0105 0.1253 -0.1092 0.0291 0.3328 0.6575 26 Cl :fzzz 0.1173 0.0000 0.1524 -0.0072 -0.0041 0.4222 0.5849 Orbital 15 6 H :dxx -0.0508 7 H :dyy 0.0508 18 Cl :dxx -0.6013 19 Cl :dyy 0.6013 21 Cl :dxx 0.4430 22 Cl :dyy -0.4430 24 Cl :fxxz 0.0250 25 Cl :fyyz -0.0250 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0007 -0.0191 0.0297 0.0015 -0.0656 0.0277 0.1231 2 H :px -0.0004 -0.0337 0.1968 -0.4372 -3.2590 -0.2997 -0.2126 3 H :dxz -0.0006 -0.0065 0.0446 -0.0325 -0.2851 0.0660 -0.1235 4 Cl :px -1.0062 0.0165 1.1970 0.3481 1.1148 4.0108 0.4049 5 Cl :px -0.0226 -0.9304 4.7253 1.3076 4.0138 12.7246 1.2788 6 Cl :px 0.0087 -0.0156 -1.7152 -0.4449 -1.1522 -6.1816 -0.5606 7 Cl :px 0.0105 -0.0270 -3.2960 -0.5566 -0.9740 -5.5458 -0.5096 8 Cl :dxz 0.0008 0.0121 0.0016 0.1664 -0.2305 0.1171 -1.1986 9 Cl :dxz -0.0007 0.0069 0.0421 0.6114 -1.9893 -0.2665 0.7892 10 Cl :fxxx 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004 11 Cl :fxyy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004 12 Cl :fxzz 0.0018 -0.0032 -0.2159 -0.0305 0.1319 -0.7871 0.0630 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.2230 -0.5744 -0.6690 2.1008 2 H :px -0.0000 -2.5826 1.2894 0.6557 2.0123 3 H :dxz -0.0000 -0.4392 1.1478 0.2884 1.9483 4 Cl :px 0.0000 1.3623 0.9453 -2.9922 -0.5544 5 Cl :px 0.0000 4.5023 4.1039 -12.1236 -2.5348 6 Cl :px -0.0000 -1.5843 -1.7149 3.7364 -0.6729 7 Cl :px -0.0000 -1.3853 -1.8650 4.7814 0.7319 8 Cl :dxz -0.0000 0.0480 0.2829 -0.1841 1.8412 9 Cl :dxz -0.0000 -1.7142 0.3876 0.2328 1.0347 10 Cl :fxxx -0.2041 -0.3062 -0.4874 0.9674 0.1711 11 Cl :fxyy 0.6124 -0.3062 -0.4874 0.9674 0.1711 12 Cl :fxzz 0.0000 0.8558 -0.3133 1.1374 -0.8535 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0007 -0.0191 0.0297 0.0015 -0.0656 0.0277 0.1231 2 H :py -0.0004 -0.0337 0.1968 -0.4372 -3.2590 -0.2997 -0.2126 3 H :dyz -0.0006 -0.0065 0.0446 -0.0325 -0.2851 0.0660 -0.1235 4 Cl :py -1.0062 0.0165 1.1970 0.3481 1.1148 4.0108 0.4049 5 Cl :py -0.0226 -0.9304 4.7253 1.3076 4.0138 12.7246 1.2788 6 Cl :py 0.0087 -0.0156 -1.7152 -0.4449 -1.1522 -6.1816 -0.5606 7 Cl :py 0.0105 -0.0270 -3.2960 -0.5566 -0.9740 -5.5458 -0.5096 8 Cl :dyz 0.0008 0.0121 0.0016 0.1664 -0.2305 0.1171 -1.1986 9 Cl :dyz -0.0007 0.0069 0.0421 0.6114 -1.9893 -0.2665 0.7892 10 Cl :fxxy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004 11 Cl :fyyy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004 12 Cl :fyzz 0.0018 -0.0032 -0.2159 -0.0305 0.1319 -0.7871 0.0630 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.2230 -0.5744 -0.6690 2.1008 2 H :py 0.0000 -2.5826 1.2894 0.6557 2.0123 3 H :dyz 0.0000 -0.4392 1.1478 0.2884 1.9483 4 Cl :py -0.0000 1.3623 0.9453 -2.9922 -0.5544 5 Cl :py -0.0000 4.5023 4.1039 -12.1236 -2.5348 6 Cl :py 0.0000 -1.5843 -1.7149 3.7364 -0.6729 7 Cl :py 0.0000 -1.3853 -1.8650 4.7814 0.7319 8 Cl :dyz 0.0000 0.0480 0.2829 -0.1841 1.8412 9 Cl :dyz 0.0000 -1.7142 0.3876 0.2328 1.0347 10 Cl :fxxy 0.6124 -0.3062 -0.4874 0.9674 0.1711 11 Cl :fyyy -0.2041 -0.3062 -0.4874 0.9674 0.1711 12 Cl :fyzz -0.0000 0.8558 -0.3133 1.1374 -0.8535 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0140 -0.1016 -0.0546 1.3922 2 Cl :dxy 0.1678 -1.2025 0.1519 -0.3945 3 Cl :dxy 0.8958 0.8861 -0.0736 -0.2402 4 Cl :fxyz -0.0210 0.0501 0.9616 0.8448 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:27:00 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8013 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5719 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0505 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0266 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0266 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -459.7479278502137845 Iter. 1: Coupled cluster CC2 energy : -459.7479138374288823 Iter. 2: Coupled cluster CC2 energy : -459.7483500518660549 Iter. 3: Coupled cluster CC2 energy : -459.7483973881545012 Iter. 4: Coupled cluster CC2 energy : -459.7483931085291715 Iter. 5: Coupled cluster CC2 energy : -459.7483931410475861 Iter. 6: Coupled cluster CC2 energy : -459.7483932467680461 Iter. 7: Coupled cluster CC2 energy : -459.7483932393136001 CC2 energy converged to within 0.10D-07 is -459.748393239314 Final 2-norm of the CC vector function: 9.99339166D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5437868628 Total MP2 energy: -459.7479278502 Total CC2 energy: -459.7483932393 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5870064537 15.9732581454 2 0.6183630746 16.8265152049 3 0.6644259847 18.0799507479 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.161386785613217 @@ 1 2 -459.130030164688549 @@ 1 3 -459.083967254643710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0763 % Double Excitation Contribution : 3.9237 % ||T1||/||T2|| : 4.9483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.969476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066345 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.061102 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.049002 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.061102 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.049002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196037 Printed all double excitations greater than 0.039617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0213 % Double Excitation Contribution : 1.9787 % ||T1||/||T2|| : 7.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.695524 | | 3 3 | 1 1 | 53 | | -0.695524 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042095 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2643 % Double Excitation Contribution : 2.7357 % ||T1||/||T2|| : 5.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.670312 | | 2 2 | 1 1 | 43 | | 0.461622 | | 2 2 | 2 1 | 44 | | -0.198482 | | 3 3 | 1 1 | 53 | | 0.461622 | | 3 3 | 2 1 | 54 | | -0.198482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.033540 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.043898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033080 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5605855023 15.2543074862 2 0.5835682489 15.8796998330 3 0.5986913376 16.2912200105 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.187807736993761 @@ 1 2 -459.164824990433658 @@ 1 3 -459.149701901718856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4242 % Double Excitation Contribution (+/-): 0.1893 % / 0.3864 % ||T1||/||T2|| : 13.1409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.557427 | | 2 2 | 1 1 | 43 | | 0.546735 | | 3 3 | 1 1 | 53 | | 0.546735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.016062 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.016147 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.016147 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.019453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0297 % Double Excitation Contribution (+/-): 0.2454 % / 0.7249 % ||T1||/||T2|| : 10.1026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.750092 | | 2 2 | 1 1 | 43 | | -0.311612 | | 2 2 | 2 1 | 44 | | 0.279150 | | 3 3 | 1 1 | 53 | | -0.311612 | | 3 3 | 2 1 | 54 | | 0.279150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.022101 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024372 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3880 % Double Excitation Contribution (+/-): 0.1500 % / 0.4620 % ||T1||/||T2|| : 12.7431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.690817 | | 3 3 | 1 1 | 53 | | -0.690817 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.030641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015647 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3953139499 10.7570397730 2 0.5005777602 13.6214137590 3 0.6055938964 16.4790481913 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.353079289460709 @@ 2 2 -459.247815479142162 @@ 2 3 -459.142799342870262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2794 % Double Excitation Contribution : 2.7206 % ||T1||/||T2|| : 5.9796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.977411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.035132 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.075388 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.057638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7913 % Double Excitation Contribution : 2.2087 % ||T1||/||T2|| : 6.6540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.931540 | | 1 2 | 3 1 | 23 | | 0.244982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.041907 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.034630 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.045334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3521 % Double Excitation Contribution : 2.6479 % ||T1||/||T2|| : 6.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.274863 | | 1 2 | 3 1 | 23 | | 0.930632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.060478 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.032909 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.040195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032545 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3846950010 10.4680834750 2 0.4569573750 12.4344426992 3 0.5875235552 15.9873291929 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.363698238345989 @@ 2 2 -459.291435864296773 @@ 2 3 -459.160869684115255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1790 % Double Excitation Contribution (+/-): 0.2257 % / 0.5953 % ||T1||/||T2|| : 10.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.979067 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030839 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.022350 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.028412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.1204 % / 0.3991 % ||T1||/||T2|| : 13.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.891457 | | 1 2 | 3 1 | 23 | | 0.355707 | | 1 2 | 5 1 | 25 | | 0.206473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.014882 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.019420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2567 % Double Excitation Contribution (+/-): 0.1888 % / 0.5545 % ||T1||/||T2|| : 11.5560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.391601 | | 1 2 | 3 1 | 23 | | 0.895243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.020014 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.017598 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017877 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.019635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017243 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3953139499 10.7570397730 2 0.5005777602 13.6214137590 3 0.6055938964 16.4790481913 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.353079289460709 @@ 3 2 -459.247815479142162 @@ 3 3 -459.142799342870319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2794 % Double Excitation Contribution : 2.7206 % ||T1||/||T2|| : 5.9796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.977411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.057638 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.075388 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.035132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7913 % Double Excitation Contribution : 2.2087 % ||T1||/||T2|| : 6.6540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.931540 | | 1 3 | 3 1 | 27 | | 0.244982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.034630 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.041907 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.045334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3521 % Double Excitation Contribution : 2.6479 % ||T1||/||T2|| : 6.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.274863 | | 1 3 | 3 1 | 27 | | 0.930632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.032909 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.040195 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.060478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032545 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3846950010 10.4680834750 2 0.4569573750 12.4344426992 3 0.5875235552 15.9873291929 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.363698238345989 @@ 3 2 -459.291435864296773 @@ 3 3 -459.160869684115255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1790 % Double Excitation Contribution (+/-): 0.2257 % / 0.5953 % ||T1||/||T2|| : 10.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.979067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.028412 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030839 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.022350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.1204 % / 0.3991 % ||T1||/||T2|| : 13.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.891457 | | 1 3 | 3 1 | 27 | | 0.355707 | | 1 3 | 5 1 | 29 | | 0.206473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.014882 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.019420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2567 % Double Excitation Contribution (+/-): 0.1888 % / 0.5545 % ||T1||/||T2|| : 11.5560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.391601 | | 1 3 | 3 1 | 27 | | 0.895243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017877 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.017598 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.019635 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.020014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017243 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6183629987 16.8265131385 2 0.6210079884 16.8984869710 3 0.6786506884 18.4670246277 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.130030240624706 @@ 4 2 -459.127385250869850 @@ 4 3 -459.069742550865442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6003 % Double Excitation Contribution : 2.3997 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.694027 | | 3 2 | 1 1 | 9 | | 0.694031 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044700 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039310 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039310 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7286 % Double Excitation Contribution : 2.2714 % ||T1||/||T2|| : 6.5593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.690851 | | 3 2 | 1 1 | 9 | | 0.690853 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036527 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036527 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036527 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9664 % Double Excitation Contribution : 2.0336 % ||T1||/||T2|| : 6.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.692352 | | 3 2 | 2 1 | 10 | | -0.692321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008853 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.008853 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010229 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010230 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.010193 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.007206 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.025996 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.010828 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.011686 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.020602 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.010670 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.006957 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.025997 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006957 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.005803 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.015377 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.020603 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015377 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.025997 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.020605 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006958 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015377 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.010194 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.010829 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.007206 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.011687 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.025998 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.020606 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.010671 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.005804 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.006958 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.015377 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.009722 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.009723 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.009722 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.006066 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.011896 | | 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | 0.007366 | | 4 1 2 2 | 4 16 1 1 | 24 36 | 1599 | -0.005855 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.006066 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.011895 | | 1 1 3 2 | 8 1 1 1 | 32 21 | 932 | -0.005855 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007366 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007366 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.009723 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.006066 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.011896 | | 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | -0.007366 | | 1 1 3 2 | 8 8 1 1 | 32 28 | 1247 | -0.005856 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.006066 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.011896 | | 1 1 3 2 | 18 16 1 1 | 42 36 | 1617 | 0.005855 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008853 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.007772 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010900 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014323 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.009523 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.008853 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010179 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.018912 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008863 | | 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | -0.006600 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.014322 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.012580 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.007772 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.014092 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.011552 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012505 | | 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | -0.006378 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009690 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007194 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012505 | | 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | -0.006817 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.007776 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.014325 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.012579 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008853 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.006167 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.006305 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012578 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.007188 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.006892 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.005710 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012505 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008251 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009310 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012698 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012505 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.007549 | | 2 1 3 1 | 8 11 1 2 | 26 32 | 2919 | -0.005914 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010483 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.007776 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010899 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.006167 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014324 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.009524 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.007188 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.008853 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.011553 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012505 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.006893 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008252 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009311 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010180 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012700 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009691 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.005711 | | 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | 0.006378 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007194 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008864 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.006305 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.012580 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012505 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.014094 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.018914 | | 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | 0.006601 | | 4 3 1 3 | 2 3 1 1 | 2 55 | 3539 | 0.005914 | | 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | 0.006817 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012505 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012505 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.007549 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197956 Printed all double excitations greater than 0.005704 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5986915996 16.2912271397 2 0.6228314399 16.9481056105 3 0.6451271320 17.5548022544 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.149701639726004 @@ 4 2 -459.125561799364220 @@ 4 3 -459.103266107268496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3880 % Double Excitation Contribution (+/-): 0.1501 % / 0.4620 % ||T1||/||T2|| : 12.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690816 | | 3 2 | 1 1 | 9 | | 0.690816 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016648 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2864 % Double Excitation Contribution (+/-): 0.1540 % / 0.5597 % ||T1||/||T2|| : 11.7951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.697723 | | 3 2 | 1 1 | 9 | | 0.697723 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021231 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5474 % Double Excitation Contribution (+/-): 0.1006 % / 0.3521 % ||T1||/||T2|| : 14.8298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.688694 | | 3 2 | 2 1 | 10 | | 0.688694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004464 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004464 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005091 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.002761 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005091 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.002761 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.005070 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.002813 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006309 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.003110 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004618 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004311 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.011910 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003293 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.003872 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003499 | | 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | -0.002700 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003845 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.008509 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006826 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004311 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.011910 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003846 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.008509 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003293 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006826 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.005070 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.002813 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.003111 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006309 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004618 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.003872 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003499 | | 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.002699 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.002955 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004646 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.003015 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.005143 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004111 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.003015 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.003041 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006228 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.005143 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.003016 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005622 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.005725 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | -0.003930 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003435 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.003640 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.002955 | | 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | -0.002942 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004770 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003516 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003516 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.002955 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.003016 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.005725 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.003640 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.002955 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004646 | | 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | 0.002942 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003507 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004770 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004090 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003404 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005484 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.007025 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004656 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | 0.003056 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.004363 | | 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002839 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | -0.003111 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.004871 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.007537 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003626 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003048 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.003921 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004647 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.004703 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.008033 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.003889 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004164 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | -0.003001 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.002766 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004817 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003560 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003078 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.003921 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.004703 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.003006 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.002969 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.003063 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005283 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003569 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.006144 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003602 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.002692 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005227 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006163 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.003437 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.003922 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003453 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004397 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005781 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.003690 | | 2 1 3 1 | 8 11 1 2 | 26 32 | (-) 2919 | -0.002851 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004104 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003048 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004089 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003404 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.002969 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005484 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.007025 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004656 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003602 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | -0.003056 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.004363 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.003889 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004164 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.003437 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.003922 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003453 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004397 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | -0.003111 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.004871 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005781 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.003006 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004817 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004647 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.002692 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | -0.003001 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.002766 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003560 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003626 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.003063 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005283 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.003569 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.006144 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006163 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.008033 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005227 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.007537 | | 4 3 1 3 | 2 3 1 1 | 2 55 | (-) 3539 | -0.002851 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003078 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.003690 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002839 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199547 Printed all double excitations greater than 0.002691 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -459.7483932393136001 Iter. 1: Coupled cluster CCSD energy : -459.7640727841019839 Iter. 2: Coupled cluster CCSD energy : -459.7679337753929758 Iter. 3: Coupled cluster CCSD energy : -459.7679095025636684 Iter. 4: Coupled cluster CCSD energy : -459.7678998089774609 Iter. 5: Coupled cluster CCSD energy : -459.7678986652057347 Iter. 6: Coupled cluster CCSD energy : -459.7678992537459521 Iter. 7: Coupled cluster CCSD energy : -459.7678994983326106 Iter. 8: Coupled cluster CCSD energy : -459.7678994643832766 Iter. 9: Coupled cluster CCSD energy : -459.7678994659349314 CCSD energy converged to within 0.10D-07 is -459.767899465935 Final 2-norm of the CC vector function: 2.21269583D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5437868628 Total RSTAR energy: -459.7483932393 Total CCSD energy: -459.7678994659 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5792262470 15.7615479508 2 0.6134004652 16.6914757345 3 0.6564177109 17.8620345331 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.188673218966244 @@ 1 2 -459.154499000685234 @@ 1 3 -459.111481755049965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1315 % Double Excitation Contribution : 5.8685 % ||T1||/||T2|| : 4.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.959207 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076563 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.062121 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.062408 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.062121 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.062408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194043 Printed all double excitations greater than 0.048450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9043 % Double Excitation Contribution : 3.0957 % ||T1||/||T2|| : 5.5949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.691704 | | 3 3 | 1 1 | 53 | | -0.691704 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052858 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3199 % Double Excitation Contribution : 4.6801 % ||T1||/||T2|| : 4.5130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.687723 | | 2 2 | 1 1 | 43 | | 0.433427 | | 2 2 | 2 1 | 44 | | -0.204027 | | 3 3 | 1 1 | 53 | | 0.433427 | | 3 3 | 2 1 | 54 | | -0.204027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.046894 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.045548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043267 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5577834207 15.1780589666 2 0.5776612021 15.7189609129 3 0.5956249142 16.2077783852 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.210116045236418 @@ 1 2 -459.190238263859101 @@ 1 3 -459.172274551738496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1004 % Double Excitation Contribution (+/-): 0.2299 % / 0.6697 % ||T1||/||T2|| : 10.4959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.640445 | | 2 2 | 1 1 | 43 | | 0.501479 | | 3 3 | 1 1 | 53 | | 0.501479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.021674 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.019644 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.021298 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.019644 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.021298 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.021822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7068 % Double Excitation Contribution (+/-): 0.2439 % / 1.0493 % ||T1||/||T2|| : 8.7365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.685532 | | 1 1 | 2 2 | 23 | | 0.216688 | | 2 2 | 1 1 | 43 | | -0.381051 | | 2 2 | 2 1 | 44 | | 0.268327 | | 3 3 | 1 1 | 53 | | -0.381051 | | 3 3 | 2 1 | 54 | | 0.268327 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.023914 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024568 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1412 % Double Excitation Contribution (+/-): 0.1459 % / 0.7129 % ||T1||/||T2|| : 10.7446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689444 | | 3 3 | 1 1 | 53 | | -0.689444 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.037426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018534 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3934442736 10.7061632937 2 0.4963128226 13.5053589035 3 0.6001115189 16.3298651104 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.374455192352741 @@ 2 2 -459.271586643357750 @@ 2 3 -459.167787947005422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4334 % Double Excitation Contribution : 3.5666 % ||T1||/||T2|| : 5.1998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.972432 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.085125 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.060203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196401 Printed all double excitations greater than 0.037771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6210 % Double Excitation Contribution : 3.3790 % ||T1||/||T2|| : 5.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.924373 | | 1 2 | 3 1 | 23 | | 0.244990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.051875 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.037597 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.056666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9620 % Double Excitation Contribution : 4.0380 % ||T1||/||T2|| : 4.8749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.274661 | | 1 2 | 3 1 | 23 | | 0.922183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.075494 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.040517 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.045105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195920 Printed all double excitations greater than 0.040190 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3830007668 10.4219810188 2 0.4542073040 12.3596094607 3 0.5833496829 15.8737523513 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.384898699109499 @@ 2 2 -459.313692161914048 @@ 2 3 -459.184549782991610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9886 % Double Excitation Contribution (+/-): 0.2173 % / 0.7941 % ||T1||/||T2|| : 9.8932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.977365 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.035007 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.022029 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.030739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2588 % Double Excitation Contribution (+/-): 0.1238 % / 0.6174 % ||T1||/||T2|| : 11.5719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.889949 | | 1 2 | 3 1 | 23 | | 0.355774 | | 1 2 | 5 1 | 25 | | 0.208382 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9615 % Double Excitation Contribution (+/-): 0.1907 % / 0.8478 % ||T1||/||T2|| : 9.7619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.391016 | | 1 2 | 3 1 | 23 | | 0.893536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.024599 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.020493 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.023264 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020381 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3934442736 10.7061632937 2 0.4963128226 13.5053589035 3 0.6001115189 16.3298651104 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.374455192352741 @@ 3 2 -459.271586643357750 @@ 3 3 -459.167787947005422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4334 % Double Excitation Contribution : 3.5666 % ||T1||/||T2|| : 5.1998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.972432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.060203 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.085125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196401 Printed all double excitations greater than 0.037771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6210 % Double Excitation Contribution : 3.3790 % ||T1||/||T2|| : 5.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.924373 | | 1 3 | 3 1 | 27 | | 0.244990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.037597 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.051875 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.056666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9620 % Double Excitation Contribution : 4.0380 % ||T1||/||T2|| : 4.8749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.274661 | | 1 3 | 3 1 | 27 | | 0.922183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.040517 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.045105 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.075494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195920 Printed all double excitations greater than 0.040190 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3830007668 10.4219810188 2 0.4542073040 12.3596094607 3 0.5833496829 15.8737523513 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.384898699109499 @@ 3 2 -459.313692161914048 @@ 3 3 -459.184549782991610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9886 % Double Excitation Contribution (+/-): 0.2173 % / 0.7941 % ||T1||/||T2|| : 9.8932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.977365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.030739 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.035007 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.022029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2588 % Double Excitation Contribution (+/-): 0.1238 % / 0.6174 % ||T1||/||T2|| : 11.5719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.889949 | | 1 3 | 3 1 | 27 | | 0.355774 | | 1 3 | 5 1 | 29 | | 0.208382 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9615 % Double Excitation Contribution (+/-): 0.1907 % / 0.8478 % ||T1||/||T2|| : 9.7619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.391016 | | 1 3 | 3 1 | 27 | | 0.893536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.023264 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.020493 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023018 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.024599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020381 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6134004607 16.6914756095 2 0.6158079695 16.7569872569 3 0.6711912986 18.2640443051 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.154499005278581 @@ 4 2 -459.152091496461594 @@ 4 3 -459.096708167316308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2402 % Double Excitation Contribution : 3.7598 % ||T1||/||T2|| : 5.0594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689330 | | 3 2 | 1 1 | 9 | | 0.689330 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057731 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047621 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047621 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4351 % Double Excitation Contribution : 3.5649 % ||T1||/||T2|| : 5.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.685744 | | 3 2 | 1 1 | 9 | | 0.685744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044601 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044601 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044601 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5170 % Double Excitation Contribution : 3.4830 % ||T1||/||T2|| : 5.2641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.686849 | | 3 2 | 2 1 | 10 | | -0.686848 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009676 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009676 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009566 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009566 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.012919 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.009324 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.032723 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015659 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.015152 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.028663 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014509 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009591 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.032723 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009591 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.009167 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | -0.007513 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019031 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.028663 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019030 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.032723 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.028663 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009591 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019030 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.012919 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015659 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.009324 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.015152 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.032723 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.028663 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014509 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009167 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | 0.007513 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009591 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019030 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.008045 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014866 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.008044 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.014866 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.008045 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.014866 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.008137 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.014351 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008137 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.014351 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.008044 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014866 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.008137 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.014351 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008137 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.014351 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007542 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011885 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.008897 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017408 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.021794 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013449 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | -0.007542 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.011885 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.011598 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021967 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008615 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.021794 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.021862 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.008897 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.022384 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017170 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018102 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010523 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007670 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018102 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.008897 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.021794 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007542 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.021862 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011885 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.010157 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.011541 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.021862 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.010596 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010277 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007728 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018102 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.009452 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009883 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012525 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018102 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008247 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011832 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.008897 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017408 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.010157 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.021794 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013449 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.010596 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.011885 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017170 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018102 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010277 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.009452 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009883 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.011598 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012525 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010523 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | -0.007542 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007670 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008615 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.011541 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.021862 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007728 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018102 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.022384 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021967 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018102 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018102 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008247 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.007465 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5956229326 16.2077244639 2 0.6170738522 16.7914336792 3 0.6411272344 17.4459595014 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.172276533311106 @@ 4 2 -459.150825613695474 @@ 4 3 -459.126772231584425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1412 % Double Excitation Contribution (+/-): 0.1459 % / 0.7129 % ||T1||/||T2|| : 10.7442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689443 | | 3 2 | 1 1 | 9 | | 0.689443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020566 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9195 % Double Excitation Contribution (+/-): 0.1583 % / 0.9222 % ||T1||/||T2|| : 9.5681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.696961 | | 3 2 | 1 1 | 9 | | 0.696961 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027278 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2911 % Double Excitation Contribution (+/-): 0.1070 % / 0.6019 % ||T1||/||T2|| : 11.8349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.687902 | | 3 2 | 2 1 | 10 | | 0.687902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004949 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004949 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005484 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.003483 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005484 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.003483 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006644 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006939 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.003373 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004820 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004884 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004218 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.016281 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004732 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004362 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004401 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.013201 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008841 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004218 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.016281 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004401 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.013201 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004732 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008841 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006644 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.003373 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004820 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006939 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004884 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004362 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004721 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.004618 | | 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.003660 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.007878 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004296 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.004618 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004586 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.003660 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006457 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.007878 | | 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003534 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.004196 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005305 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.007137 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | -0.004181 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003580 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.003993 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003699 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005224 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003490 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003490 | | 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003534 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.004196 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.007137 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.003993 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003699 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004721 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003665 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005224 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004865 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004682 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005958 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011284 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006796 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003805 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | 0.003384 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006105 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005845 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008460 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003430 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004608 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.003639 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007173 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.012350 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005394 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005754 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003418 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005405 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003936 | | 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | -0.003526 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004608 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007173 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004909 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005482 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005357 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004422 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.011288 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005383 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005608 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003824 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009138 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.003435 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.004702 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003416 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.005034 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.006066 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004382 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004333 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003430 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004865 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004682 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004909 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005958 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011284 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006796 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005383 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | -0.003384 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006105 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005394 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005754 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.003435 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.004702 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003416 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.005034 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005845 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.006066 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005405 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003805 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.003639 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003418 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003936 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005482 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005357 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004422 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.011288 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003824 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009138 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.012350 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005608 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008460 | | 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | -0.003526 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004382 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003368 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -459.7678994659349314 Iter. 1: Coupled cluster CC3 energy : -459.7746204858773353 Iter. 2: Coupled cluster CC3 energy : -459.7750118310588618 Iter. 3: Coupled cluster CC3 energy : -459.7750826305328360 Iter. 4: Coupled cluster CC3 energy : -459.7750842035361529 Iter. 5: Coupled cluster CC3 energy : -459.7750837221257711 Iter. 6: Coupled cluster CC3 energy : -459.7750838368132236 Iter. 7: Coupled cluster CC3 energy : -459.7750838621512912 Iter. 8: Coupled cluster CC3 energy : -459.7750838592737637 CC3 energy converged to within 0.10D-07 is -459.775083859274 Final 2-norm of the CC vector function: 2.53574617D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5437868628 Total RSTAR energy: -459.7678994659 Total CC3 energy: -459.7750838593 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.656418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5763553091 15.6834257564 2 0.6114840444 16.6393272705 3 0.6542732922 17.8036819321 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.198728550211172 @@ 1 2 -459.163599814872271 @@ 1 3 -459.120810567085016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7515 % Double Excitation Contribution : 7.2485 % ||T1||/||T2|| : 3.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.952107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085549 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072514 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070502 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072514 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192615 Printed all double excitations greater than 0.053846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4536 % Double Excitation Contribution : 3.5464 % ||T1||/||T2|| : 5.2152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.690357 | | 3 3 | 1 1 | 53 | | -0.690357 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056907 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5364 % Double Excitation Contribution : 5.4636 % ||T1||/||T2|| : 4.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.674099 | | 2 2 | 1 1 | 43 | | 0.444064 | | 2 2 | 2 1 | 44 | | -0.196688 | | 3 3 | 1 1 | 53 | | 0.444064 | | 3 3 | 2 1 | 54 | | -0.196688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.050691 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.053105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194460 Printed all double excitations greater than 0.046749 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= 0.654273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576356 15.683444 2 0.611485 16.639366 3 0.654275 17.803717 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 -459.120809278758827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7515 % Double Excitation Contribution : 7.2485 % ||T1||/||T2|| : 3.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.952107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085549 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072514 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070502 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072514 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192615 Printed all double excitations greater than 0.053846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4536 % Double Excitation Contribution : 3.5464 % ||T1||/||T2|| : 5.2152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.690357 | | 3 3 | 1 1 | 53 | | -0.690357 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056907 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5364 % Double Excitation Contribution : 5.4636 % ||T1||/||T2|| : 4.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.674099 | | 2 2 | 1 1 | 43 | | 0.444064 | | 2 2 | 2 1 | 44 | | -0.196688 | | 3 3 | 1 1 | 53 | | 0.444064 | | 3 3 | 2 1 | 54 | | -0.196688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.050691 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.053105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194460 Printed all double excitations greater than 0.046749 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= 0.611485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576404 15.684755 2 0.611536 16.640736 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.163548033788913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7767 % Double Excitation Contribution : 7.2233 % ||T1||/||T2|| : 3.5839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.952241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085386 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072290 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070363 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072290 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192641 Printed all double excitations greater than 0.053752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4615 % Double Excitation Contribution : 3.5385 % ||T1||/||T2|| : 5.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.690386 | | 3 3 | 1 1 | 53 | | -0.690386 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056823 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037622 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576443 15.685819 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.198640582961445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7968 % Double Excitation Contribution : 7.2032 % ||T1||/||T2|| : 3.5892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.952346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085263 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072126 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070254 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072126 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192662 Printed all double excitations greater than 0.053678 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.595625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5566150117 15.1462649398 2 0.5760503129 15.6751263891 3 0.5942404866 16.1701061940 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.218468847596966 @@ 1 2 -459.199033546355679 @@ 1 3 -459.180843372674133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8787 % Double Excitation Contribution (+/-): 0.2823 % / 0.8391 % ||T1||/||T2|| : 9.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.665848 | | 2 2 | 1 1 | 43 | | 0.485617 | | 3 3 | 1 1 | 53 | | 0.485617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025255 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023988 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.024878 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023988 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.024878 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4581 % Double Excitation Contribution (+/-): 0.2970 % / 1.2450 % ||T1||/||T2|| : 7.9909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.663664 | | 1 1 | 2 2 | 23 | | 0.211563 | | 2 2 | 1 1 | 43 | | -0.410249 | | 2 2 | 2 1 | 44 | | 0.255535 | | 3 3 | 1 1 | 53 | | -0.410249 | | 3 3 | 2 1 | 54 | | 0.255535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.026198 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.027787 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.027787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0137 % Double Excitation Contribution (+/-): 0.1673 % / 0.8191 % ||T1||/||T2|| : 10.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689915 | | 3 3 | 1 1 | 53 | | -0.689915 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019863 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= 0.594240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556614 15.146247 2 0.576049 15.675098 3 0.594241 16.170110 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 -459.180843222991143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8786 % Double Excitation Contribution (+/-): 0.2823 % / 0.8391 % ||T1||/||T2|| : 9.3902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.665885 | | 2 2 | 1 1 | 43 | | 0.485595 | | 3 3 | 1 1 | 53 | | 0.485595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025256 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023989 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.024879 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023989 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.024879 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4582 % Double Excitation Contribution (+/-): 0.2970 % / 1.2449 % ||T1||/||T2|| : 7.9911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.663626 | | 1 1 | 2 2 | 23 | | 0.211571 | | 2 2 | 1 1 | 43 | | -0.410275 | | 2 2 | 2 1 | 44 | | 0.255540 | | 3 3 | 1 1 | 53 | | -0.410275 | | 3 3 | 2 1 | 54 | | 0.255540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.026196 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.027786 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.027786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0137 % Double Excitation Contribution (+/-): 0.1673 % / 0.8191 % ||T1||/||T2|| : 10.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689915 | | 3 3 | 1 1 | 53 | | -0.689915 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019863 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= 0.576049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556628 15.146609 2 0.576065 15.675533 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.199018611497024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8801 % Double Excitation Contribution (+/-): 0.2819 % / 0.8381 % ||T1||/||T2|| : 9.3964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.665811 | | 2 2 | 1 1 | 43 | | 0.485643 | | 3 3 | 1 1 | 53 | | 0.485643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025235 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023958 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.024860 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023958 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.024860 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4598 % Double Excitation Contribution (+/-): 0.2966 % / 1.2436 % ||T1||/||T2|| : 7.9955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.663712 | | 1 1 | 2 2 | 23 | | 0.211556 | | 2 2 | 1 1 | 43 | | -0.410233 | | 2 2 | 2 1 | 44 | | 0.255522 | | 3 3 | 1 1 | 53 | | -0.410233 | | 3 3 | 2 1 | 54 | | 0.255522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.026180 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.027755 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.027755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024821 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556619 15.146374 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.218464822360318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8801 % Double Excitation Contribution (+/-): 0.2819 % / 0.8381 % ||T1||/||T2|| : 9.3964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.665811 | | 2 2 | 1 1 | 43 | | 0.485643 | | 3 3 | 1 1 | 53 | | 0.485643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025235 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023958 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.024860 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023958 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.024860 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021165 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.600112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3913573168 10.6493743115 2 0.4947652337 13.4632468679 3 0.5980977679 16.2750681586 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.383726542450745 @@ 2 2 -459.280318625574239 @@ 2 3 -459.176986091331401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8050 % Double Excitation Contribution : 4.1950 % ||T1||/||T2|| : 4.7789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.969291 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.094516 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2404 % Double Excitation Contribution : 3.7596 % ||T1||/||T2|| : 5.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.923721 | | 1 2 | 3 1 | 23 | | 0.242002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.057175 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042821 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3622 % Double Excitation Contribution : 4.6378 % ||T1||/||T2|| : 4.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.270469 | | 1 2 | 3 1 | 23 | | 0.920134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081994 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044963 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.050638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043071 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= 0.598098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391358 10.649396 2 0.494767 13.463294 3 0.598099 16.275102 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.176984842256843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8050 % Double Excitation Contribution : 4.1950 % ||T1||/||T2|| : 4.7789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.969291 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.094516 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2404 % Double Excitation Contribution : 3.7596 % ||T1||/||T2|| : 5.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.923722 | | 1 2 | 3 1 | 23 | | 0.242001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.057175 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042821 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3623 % Double Excitation Contribution : 4.6377 % ||T1||/||T2|| : 4.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.270465 | | 1 2 | 3 1 | 23 | | 0.920135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081994 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044963 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.050638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043071 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= 0.494767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391452 10.651960 2 0.494876 13.466250 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= 0.494876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391452 10.651959 2 0.494875 13.466247 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.280208360689699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8320 % Double Excitation Contribution : 4.1680 % ||T1||/||T2|| : 4.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.969431 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.094069 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2536 % Double Excitation Contribution : 3.7464 % ||T1||/||T2|| : 5.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.923806 | | 1 2 | 3 1 | 23 | | 0.241979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.056972 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042613 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038711 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391544 10.654450 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.383540002490918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8562 % Double Excitation Contribution : 4.1438 % ||T1||/||T2|| : 4.8096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.969554 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.093672 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.068880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.583350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3813152655 10.3761161959 2 0.4534787662 12.3397849370 3 0.5818497452 15.8329369692 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.393768593728112 @@ 2 2 -459.321605093115863 @@ 2 3 -459.193234114072027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7988 % Double Excitation Contribution (+/-): 0.2667 % / 0.9345 % ||T1||/||T2|| : 9.0693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.976625 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038994 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025981 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1751 % Double Excitation Contribution (+/-): 0.1396 % / 0.6853 % ||T1||/||T2|| : 10.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.891344 | | 1 2 | 3 1 | 23 | | 0.352861 | | 1 2 | 5 1 | 25 | | 0.207006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019137 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.026354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7872 % Double Excitation Contribution (+/-): 0.2296 % / 0.9832 % ||T1||/||T2|| : 9.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.388263 | | 1 2 | 3 1 | 23 | | 0.893906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026763 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.022746 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025757 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022025 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= 0.581850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381314 10.376094 2 0.453479 12.339797 3 0.581849 15.832926 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.193234521394800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7988 % Double Excitation Contribution (+/-): 0.2667 % / 0.9345 % ||T1||/||T2|| : 9.0693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.976625 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038994 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025981 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1751 % Double Excitation Contribution (+/-): 0.1396 % / 0.6853 % ||T1||/||T2|| : 10.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.891344 | | 1 2 | 3 1 | 23 | | 0.352860 | | 1 2 | 5 1 | 25 | | 0.207006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019137 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.026354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7872 % Double Excitation Contribution (+/-): 0.2296 % / 0.9832 % ||T1||/||T2|| : 9.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.388260 | | 1 2 | 3 1 | 23 | | 0.893907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026763 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.022746 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025757 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022025 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= 0.453479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381416 10.378852 2 0.453585 12.342672 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= 0.453585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381416 10.378853 2 0.453585 12.342672 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.321499011157016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8087 % Double Excitation Contribution (+/-): 0.2641 % / 0.9272 % ||T1||/||T2|| : 9.1071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.976677 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038763 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025744 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1783 % Double Excitation Contribution (+/-): 0.1389 % / 0.6828 % ||T1||/||T2|| : 10.9860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.891383 | | 1 2 | 3 1 | 23 | | 0.352845 | | 1 2 | 5 1 | 25 | | 0.206974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019049 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.026262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018130 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381471 10.380366 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.393612399297979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8135 % Double Excitation Contribution (+/-): 0.2628 % / 0.9237 % ||T1||/||T2|| : 9.1258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.976703 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038656 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025640 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021786 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.600112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3913573168 10.6493743115 2 0.4947652337 13.4632468679 3 0.5980977679 16.2750681586 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.383726542450745 @@ 3 2 -459.280318625574239 @@ 3 3 -459.176986091331457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8050 % Double Excitation Contribution : 4.1950 % ||T1||/||T2|| : 4.7789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969291 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069734 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.094516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2404 % Double Excitation Contribution : 3.7596 % ||T1||/||T2|| : 5.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.923721 | | 1 3 | 3 1 | 27 | | 0.242002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042821 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.057175 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3622 % Double Excitation Contribution : 4.6378 % ||T1||/||T2|| : 4.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.270469 | | 1 3 | 3 1 | 27 | | 0.920134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044963 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.050638 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043071 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= 0.598098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391358 10.649396 2 0.494767 13.463294 3 0.598099 16.275102 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.176984842256843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8050 % Double Excitation Contribution : 4.1950 % ||T1||/||T2|| : 4.7789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969291 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069734 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.094516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2404 % Double Excitation Contribution : 3.7596 % ||T1||/||T2|| : 5.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.923722 | | 1 3 | 3 1 | 27 | | 0.242001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042821 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.057175 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3623 % Double Excitation Contribution : 4.6377 % ||T1||/||T2|| : 4.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.270465 | | 1 3 | 3 1 | 27 | | 0.920135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044963 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.050638 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043071 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= 0.494767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391452 10.651960 2 0.494876 13.466250 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= 0.494876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391452 10.651959 2 0.494875 13.466247 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.280208360689699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8320 % Double Excitation Contribution : 4.1680 % ||T1||/||T2|| : 4.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069286 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.094069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2536 % Double Excitation Contribution : 3.7464 % ||T1||/||T2|| : 5.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.923806 | | 1 3 | 3 1 | 27 | | 0.241979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042613 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.056972 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038711 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391544 10.654450 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.383540002490918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8562 % Double Excitation Contribution : 4.1438 % ||T1||/||T2|| : 4.8096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.068880 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.093672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.583350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3813152655 10.3761161959 2 0.4534787662 12.3397849370 3 0.5818497452 15.8329369692 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.393768593728169 @@ 3 2 -459.321605093115863 @@ 3 3 -459.193234114072084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7988 % Double Excitation Contribution (+/-): 0.2667 % / 0.9345 % ||T1||/||T2|| : 9.0693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.976625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035512 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038994 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1751 % Double Excitation Contribution (+/-): 0.1396 % / 0.6853 % ||T1||/||T2|| : 10.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.891344 | | 1 3 | 3 1 | 27 | | 0.352861 | | 1 3 | 5 1 | 29 | | 0.207006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019137 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.026354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7872 % Double Excitation Contribution (+/-): 0.2296 % / 0.9832 % ||T1||/||T2|| : 9.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.388263 | | 1 3 | 3 1 | 27 | | 0.893906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025757 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.022746 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025805 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022025 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= 0.581850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381314 10.376094 2 0.453479 12.339797 3 0.581849 15.832926 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.193234521394800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7988 % Double Excitation Contribution (+/-): 0.2667 % / 0.9345 % ||T1||/||T2|| : 9.0693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.976625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035512 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038994 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1751 % Double Excitation Contribution (+/-): 0.1396 % / 0.6853 % ||T1||/||T2|| : 10.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.891344 | | 1 3 | 3 1 | 27 | | 0.352860 | | 1 3 | 5 1 | 29 | | 0.207006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019137 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.026354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7872 % Double Excitation Contribution (+/-): 0.2296 % / 0.9832 % ||T1||/||T2|| : 9.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.388260 | | 1 3 | 3 1 | 27 | | 0.893907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025757 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.022746 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025805 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022025 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= 0.453479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381416 10.378852 2 0.453585 12.342672 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= 0.453585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381416 10.378853 2 0.453585 12.342672 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.321499011157073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8087 % Double Excitation Contribution (+/-): 0.2641 % / 0.9272 % ||T1||/||T2|| : 9.1071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.976677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035235 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038763 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1783 % Double Excitation Contribution (+/-): 0.1389 % / 0.6828 % ||T1||/||T2|| : 10.9860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.891383 | | 1 3 | 3 1 | 27 | | 0.352845 | | 1 3 | 5 1 | 29 | | 0.206974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019049 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.026262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018130 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381471 10.380366 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.393612399298036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8135 % Double Excitation Contribution (+/-): 0.2628 % / 0.9237 % ||T1||/||T2|| : 9.1258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.976703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035114 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038656 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021786 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.671191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6114677900 16.6388849654 2 0.6140350473 16.7087435893 3 0.6704964414 18.2451362783 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.163616069285922 @@ 4 2 -459.161048812017100 @@ 4 3 -459.104587417874370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6788 % Double Excitation Contribution : 4.3212 % ||T1||/||T2|| : 4.7055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687581 | | 3 2 | 1 1 | 9 | | 0.687581 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060976 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052422 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052422 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195631 Printed all double excitations greater than 0.041575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9076 % Double Excitation Contribution : 4.0924 % ||T1||/||T2|| : 4.8410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.684363 | | 3 2 | 1 1 | 9 | | 0.684363 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049522 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049522 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049522 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2207 % Double Excitation Contribution : 3.7793 % ||T1||/||T2|| : 5.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.686273 | | 3 2 | 2 1 | 10 | | -0.686273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009752 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009752 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009799 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009799 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.013727 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.009840 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.034175 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.017049 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.016383 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.030367 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.015099 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009762 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.034175 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009762 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.009629 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019301 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.030367 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019301 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.034175 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.030367 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009762 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019301 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.013727 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.017049 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.009840 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.016383 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.034175 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.030367 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.015099 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009629 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009762 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019301 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.008819 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.007803 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015923 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.008819 | | 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | 0.007803 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015923 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.008819 | | 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | 0.007803 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015923 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.008415 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.014858 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008415 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.014858 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.008819 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.007803 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015923 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.008415 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.014858 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008415 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.014858 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012028 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009676 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018079 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022816 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.014115 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.012028 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.012214 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.023166 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008725 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022816 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.023270 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009676 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023734 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017958 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018200 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010778 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007817 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018200 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009676 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022816 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.023270 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012028 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.010885 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.012429 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.023270 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.011063 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010411 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007965 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018200 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.010074 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010453 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013173 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018200 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008371 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012114 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009676 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018079 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.010885 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022816 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.014115 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.011063 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.012028 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017958 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018200 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010411 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.010074 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010453 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.012214 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013173 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010778 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007817 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008725 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.012429 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.023270 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007965 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018200 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023734 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.023166 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018200 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018200 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008371 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.007776 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= 0.670496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611468 16.638902 2 0.614036 16.708757 3 0.670497 18.245151 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 -459.104586861814255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6788 % Double Excitation Contribution : 4.3212 % ||T1||/||T2|| : 4.7055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687581 | | 3 2 | 1 1 | 9 | | 0.687581 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060976 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052422 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052422 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195631 Printed all double excitations greater than 0.041575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9076 % Double Excitation Contribution : 4.0924 % ||T1||/||T2|| : 4.8410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.684363 | | 3 2 | 1 1 | 9 | | 0.684363 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049522 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049522 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049522 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2207 % Double Excitation Contribution : 3.7793 % ||T1||/||T2|| : 5.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.686273 | | 3 2 | 2 1 | 10 | | -0.686273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009752 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009752 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009799 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009799 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.013727 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.009840 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.034175 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.017049 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.016383 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.030367 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.015099 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009762 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.034175 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009762 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.009629 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019301 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.030367 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019301 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.034175 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.030367 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009762 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019301 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.013727 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.017049 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.009840 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.016383 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.034175 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.030367 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.015099 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009629 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009762 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019301 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.008819 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.007803 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015923 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.008819 | | 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | 0.007803 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015923 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.008819 | | 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | 0.007803 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015923 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.008415 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.014858 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008415 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.014858 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.008819 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.007803 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015923 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.008415 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.014858 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008415 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.014858 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012028 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009676 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018079 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022816 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.014115 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.012028 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.012214 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.023166 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008725 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022816 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.023270 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009676 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023734 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017958 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018200 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010778 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007817 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018200 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009676 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022816 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.023270 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012028 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.010885 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.012429 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.023270 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.011063 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010411 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007965 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018200 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.010074 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010453 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013173 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018200 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008371 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012114 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009676 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018079 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.010885 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022816 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.014115 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.011063 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.012028 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017958 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018200 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010411 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.010074 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010453 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.012214 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013173 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010778 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007817 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008725 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.012429 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.023270 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007965 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018200 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023734 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.023166 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018200 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018200 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008371 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.007776 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= 0.614036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611532 16.640637 2 0.614088 16.710178 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.160996109991629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6914 % Double Excitation Contribution : 4.3086 % ||T1||/||T2|| : 4.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687627 | | 3 2 | 1 1 | 9 | | 0.687627 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060889 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052310 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052310 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9181 % Double Excitation Contribution : 4.0819 % ||T1||/||T2|| : 4.8475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.684403 | | 3 2 | 1 1 | 9 | | 0.684403 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049422 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049422 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049422 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040408 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611534 16.640695 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 -459.163549536815822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6914 % Double Excitation Contribution : 4.3086 % ||T1||/||T2|| : 4.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687627 | | 3 2 | 1 1 | 9 | | 0.687627 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060889 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052310 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052310 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041514 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.641127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5942005547 16.1690195924 2 0.6155650560 16.7503772440 3 0.6409217091 17.4403668750 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.180883304547876 @@ 4 2 -459.159518803312039 @@ 4 3 -459.134162150166560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0116 % Double Excitation Contribution (+/-): 0.1676 % / 0.8208 % ||T1||/||T2|| : 10.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689907 | | 3 2 | 1 1 | 9 | | 0.689907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022999 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7391 % Double Excitation Contribution (+/-): 0.1882 % / 1.0728 % ||T1||/||T2|| : 8.8490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.696675 | | 3 2 | 1 1 | 9 | | 0.696675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029070 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2253 % Double Excitation Contribution (+/-): 0.1187 % / 0.6560 % ||T1||/||T2|| : 11.3177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.688842 | | 3 2 | 2 1 | 10 | | 0.688842 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005026 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005026 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005595 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005595 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006938 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007260 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.003599 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.005304 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005267 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004363 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017032 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004832 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004544 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004624 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.014018 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008970 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004363 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017032 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004624 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.014018 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004832 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008970 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006938 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.003599 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.005304 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007260 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005267 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004544 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004829 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.005139 | | 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.004014 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008490 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004794 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.005139 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.005212 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.004014 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007084 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008490 | | 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003649 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.004365 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005595 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.007448 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | -0.004281 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003711 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004051 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003760 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005306 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003574 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003574 | | 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003649 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.004365 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.007448 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004051 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003760 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004829 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003773 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005306 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005258 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004632 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006241 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011884 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007131 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003904 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006191 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.006153 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008960 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003767 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005006 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004124 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007965 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.013287 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005710 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005811 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005534 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.004005 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005006 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007965 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005254 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005903 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005864 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004743 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.012058 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005603 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005938 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003990 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009203 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.003710 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.005013 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003643 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.005308 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.006332 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004443 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004456 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003767 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005258 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004632 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005254 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006241 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011884 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007131 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005603 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006191 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005710 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005811 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.003710 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.005013 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003643 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.005308 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.006153 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.006332 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005534 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003904 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004124 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.004005 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005903 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005864 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004743 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.012058 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003990 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009203 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.013287 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005938 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008960 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004443 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.003521 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= 0.640922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594201 16.169020 2 0.615565 16.750378 3 0.640922 17.440369 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 -459.134162073956418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0116 % Double Excitation Contribution (+/-): 0.1676 % / 0.8208 % ||T1||/||T2|| : 10.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689907 | | 3 2 | 1 1 | 9 | | 0.689907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022999 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7391 % Double Excitation Contribution (+/-): 0.1882 % / 1.0728 % ||T1||/||T2|| : 8.8490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.696675 | | 3 2 | 1 1 | 9 | | 0.696675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029070 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2253 % Double Excitation Contribution (+/-): 0.1187 % / 0.6560 % ||T1||/||T2|| : 11.3177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.688843 | | 3 2 | 2 1 | 10 | | 0.688843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005026 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005026 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005595 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005595 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006938 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007260 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.003599 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.005304 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005267 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004363 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017032 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004832 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004544 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004624 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.014018 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008970 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004363 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017032 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004624 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.014018 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004832 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008970 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006938 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.003599 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.005304 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007260 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005267 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004544 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004829 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.005139 | | 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.004014 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008490 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004794 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.005139 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.005212 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.004014 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007084 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008490 | | 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003649 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.004365 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005595 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.007448 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | -0.004281 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003711 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004051 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003760 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005306 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003574 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003574 | | 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003649 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.004365 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.007448 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004051 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003760 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004829 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003773 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005306 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005258 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004632 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006241 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011884 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007131 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003904 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006191 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.006153 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008960 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003767 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005006 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004124 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007965 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.013287 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005710 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005811 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005534 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.004005 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005006 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007965 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005254 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005903 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005864 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004743 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.012058 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005603 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005938 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003990 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009203 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.003710 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.005013 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003643 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.005308 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.006332 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004443 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004456 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003767 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005258 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004632 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005254 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006241 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011884 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007131 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005603 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006191 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005710 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005811 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.003710 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.005013 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003643 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.005308 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.006153 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.006332 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005534 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003904 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004124 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.004005 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005903 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005864 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004743 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.012058 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003990 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009203 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.013287 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005938 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008960 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004443 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.003521 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= 0.615565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594203 16.169091 2 0.615591 16.751085 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.159492795317817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0116 % Double Excitation Contribution (+/-): 0.1676 % / 0.8208 % ||T1||/||T2|| : 10.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689907 | | 3 2 | 1 1 | 9 | | 0.689907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022999 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7407 % Double Excitation Contribution (+/-): 0.1880 % / 1.0714 % ||T1||/||T2|| : 8.8548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.696681 | | 3 2 | 1 1 | 9 | | 0.696681 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029049 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022444 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.594203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594242 16.170138 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.180842190048509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0136 % Double Excitation Contribution (+/-): 0.1672 % / 0.8192 % ||T1||/||T2|| : 10.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689916 | | 3 2 | 1 1 | 9 | | 0.689916 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022964 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019864 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.5437868628 Total MP2 energy: -459.7479278502 Total CC2 energy: -459.7483932393 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5870065 | 15.97326 | 128833.024 | 96.08 | | ^1A1 | 2 | 0.6183631 | 16.82652 | 135715.007 | 98.02 | | ^1A1 | 3 | 0.6644260 | 18.07995 | 145824.647 | 97.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5605855 | 15.25431 | 123034.295 | 99.42 | | ^3A1 | 2 | 0.5835682 | 15.87970 | 128078.425 | 99.03 | | ^3A1 | 3 | 0.5986913 | 16.29122 | 131397.559 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3953139 | 10.75704 | 86761.383 | 97.28 | | ^1B1 | 2 | 0.5005778 | 13.62141 | 109864.118 | 97.79 | | ^1B1 | 3 | 0.6055939 | 16.47905 | 132912.496 | 97.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3846950 | 10.46808 | 84430.793 | 99.18 | | ^3B1 | 2 | 0.4569574 | 12.43444 | 100290.551 | 99.48 | | ^3B1 | 3 | 0.5875236 | 15.98733 | 128946.515 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3953139 | 10.75704 | 86761.383 | 97.28 | | ^1B2 | 2 | 0.5005778 | 13.62141 | 109864.118 | 97.79 | | ^1B2 | 3 | 0.6055939 | 16.47905 | 132912.496 | 97.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3846950 | 10.46808 | 84430.793 | 99.18 | | ^3B2 | 2 | 0.4569574 | 12.43444 | 100290.551 | 99.48 | | ^3B2 | 3 | 0.5875236 | 15.98733 | 128946.515 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6183630 | 16.82651 | 135714.990 | 97.60 | | ^1A2 | 2 | 0.6210080 | 16.89849 | 136295.498 | 97.73 | | ^1A2 | 3 | 0.6786507 | 18.46702 | 148946.608 | 97.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5986916 | 16.29123 | 131397.617 | 99.39 | | ^3A2 | 2 | 0.6228314 | 16.94811 | 136695.699 | 99.29 | | ^3A2 | 3 | 0.6451271 | 17.55480 | 141589.038 | 99.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.1613867856 2 ^1A1 -459.1300301647 3 ^1A1 -459.0839672546 1 ^3A1 -459.1878077370 2 ^3A1 -459.1648249904 3 ^3A1 -459.1497019017 1 ^1B1 -459.3530792895 2 ^1B1 -459.2478154791 3 ^1B1 -459.1427993429 1 ^3B1 -459.3636982383 2 ^3B1 -459.2914358643 3 ^3B1 -459.1608696841 1 ^1B2 -459.3530792895 2 ^1B2 -459.2478154791 3 ^1B2 -459.1427993429 1 ^3B2 -459.3636982383 2 ^3B2 -459.2914358643 3 ^3B2 -459.1608696841 1 ^1A2 -459.1300302406 2 ^1A2 -459.1273852509 3 ^1A2 -459.0697425509 1 ^3A2 -459.1497016397 2 ^3A2 -459.1255617994 3 ^3A2 -459.1032661073 Total SCF energy: -459.5437868628 Total RSTAR energy: -459.7483932393 Total CCSD energy: -459.7678994659 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5792262 | 15.76155 | 127125.466 | 94.13 | | ^1A1 | 2 | 0.6134005 | 16.69148 | 134625.840 | 96.90 | | ^1A1 | 3 | 0.6564177 | 17.86203 | 144067.034 | 95.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5577834 | 15.17806 | 122419.310 | 99.10 | | ^3A1 | 2 | 0.5776612 | 15.71896 | 126781.978 | 98.71 | | ^3A1 | 3 | 0.5956249 | 16.20778 | 130724.557 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3934443 | 10.70616 | 86351.036 | 96.43 | | ^1B1 | 2 | 0.4963128 | 13.50536 | 108928.073 | 96.62 | | ^1B1 | 3 | 0.6001115 | 16.32987 | 131709.253 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3830008 | 10.42198 | 84058.951 | 98.99 | | ^3B1 | 2 | 0.4542073 | 12.35961 | 99686.980 | 99.26 | | ^3B1 | 3 | 0.5833497 | 15.87375 | 128030.455 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3934443 | 10.70616 | 86351.036 | 96.43 | | ^1B2 | 2 | 0.4963128 | 13.50536 | 108928.073 | 96.62 | | ^1B2 | 3 | 0.6001115 | 16.32987 | 131709.253 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3830008 | 10.42198 | 84058.951 | 98.99 | | ^3B2 | 2 | 0.4542073 | 12.35961 | 99686.980 | 99.26 | | ^3B2 | 3 | 0.5833497 | 15.87375 | 128030.455 | 98.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6134005 | 16.69148 | 134625.839 | 96.24 | | ^1A2 | 2 | 0.6158080 | 16.75699 | 135154.226 | 96.44 | | ^1A2 | 3 | 0.6711913 | 18.26404 | 147309.461 | 96.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5956229 | 16.20772 | 130724.122 | 99.14 | | ^3A2 | 2 | 0.6170739 | 16.79143 | 135432.055 | 98.92 | | ^3A2 | 3 | 0.6411272 | 17.44596 | 140711.162 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.1886732190 2 ^1A1 -459.1544990007 3 ^1A1 -459.1114817550 1 ^3A1 -459.2101160452 2 ^3A1 -459.1902382639 3 ^3A1 -459.1722745517 1 ^1B1 -459.3744551924 2 ^1B1 -459.2715866434 3 ^1B1 -459.1677879470 1 ^3B1 -459.3848986991 2 ^3B1 -459.3136921619 3 ^3B1 -459.1845497830 1 ^1B2 -459.3744551924 2 ^1B2 -459.2715866434 3 ^1B2 -459.1677879470 1 ^3B2 -459.3848986991 2 ^3B2 -459.3136921619 3 ^3B2 -459.1845497830 1 ^1A2 -459.1544990053 2 ^1A2 -459.1520914965 3 ^1A2 -459.0967081673 1 ^3A2 -459.1722765333 2 ^3A2 -459.1508256137 3 ^3A2 -459.1267722316 Total SCF energy: -459.5437868628 Total RSTAR energy: -459.7678994659 Total CC3 energy: -459.7750838593 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5764433 | 15.68582 | 126514.674 | 92.80 | | ^1A1 | 2 | 0.6115358 | 16.64074 | 134216.599 | 96.46 | | ^1A1 | 3 | 0.6542746 | 17.80372 | 143596.671 | 94.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5566190 | 15.14637 | 122163.757 | 98.88 | | ^3A1 | 2 | 0.5760652 | 15.67553 | 126431.707 | 98.46 | | ^3A1 | 3 | 0.5942406 | 16.17011 | 130420.743 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3915439 | 10.65445 | 85933.943 | 95.86 | | ^1B1 | 2 | 0.4948755 | 13.46625 | 108612.617 | 96.25 | | ^1B1 | 3 | 0.5980990 | 16.27510 | 131267.560 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3814715 | 10.38037 | 83723.307 | 98.81 | | ^3B1 | 2 | 0.4535848 | 12.34267 | 99550.366 | 99.18 | | ^3B1 | 3 | 0.5818493 | 15.83293 | 127701.168 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3915439 | 10.65445 | 85933.943 | 95.86 | | ^1B2 | 2 | 0.4948755 | 13.46625 | 108612.617 | 96.25 | | ^1B2 | 3 | 0.5980990 | 16.27510 | 131267.560 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3814715 | 10.38037 | 83723.307 | 98.81 | | ^3B2 | 2 | 0.4535848 | 12.34267 | 99550.366 | 99.18 | | ^3B2 | 3 | 0.5818493 | 15.83293 | 127701.168 | 98.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6115343 | 16.64070 | 134216.269 | 95.69 | | ^1A2 | 2 | 0.6140877 | 16.71018 | 134776.681 | 95.92 | | ^1A2 | 3 | 0.6704970 | 18.24515 | 147157.080 | 96.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5942417 | 16.17014 | 130420.970 | 99.01 | | ^3A2 | 2 | 0.6155911 | 16.75108 | 135106.621 | 98.74 | | ^3A2 | 3 | 0.6409218 | 17.44037 | 140666.071 | 99.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.1986405830 2 ^1A1 -459.1635480338 3 ^1A1 -459.1208092788 1 ^3A1 -459.2184648224 2 ^3A1 -459.1990186115 3 ^3A1 -459.1808432230 1 ^1B1 -459.3835400025 2 ^1B1 -459.2802083607 3 ^1B1 -459.1769848423 1 ^3B1 -459.3936123993 2 ^3B1 -459.3214990112 3 ^3B1 -459.1932345214 1 ^1B2 -459.3835400025 2 ^1B2 -459.2802083607 3 ^1B2 -459.1769848423 1 ^3B2 -459.3936123993 2 ^3B2 -459.3214990112 3 ^3B2 -459.1932345214 1 ^1A2 -459.1635495368 2 ^1A2 -459.1609961100 3 ^1A2 -459.1045868618 1 ^3A2 -459.1808421900 2 ^3A2 -459.1594927953 3 ^3A2 -459.1341620740 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 794.601 218.754 Date and time (Linux) : Thu Jan 16 08:30:39 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 15 seconds Total wall time used in DALTON: 3 minutes 39 seconds Date and time (Linux) : Thu Jan 16 08:30:39 2020 Host name : nazare094.cluster