************************************************************************ *************** 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 08:53:07 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.03641727 Isotope 1 1 : 0.00000000 0.00000000 -1.26358273 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 -1.2635827271 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.463590 0.000000 1.000000 0.000000 IC 0.463590 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1090141.24 MHz ( 36.363198 cm-1) @ Nuclear repulsion energy : 13.076923076923 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 -0.64448909 -1.63812776 -5.46420604 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: 0.29 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.885308 -10.722952 -8.077333 -2.649334 -0.636501 -0.243551 -0.222224 -0.029975 -0.008969 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 08:53:07 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -458.959014384 2.63D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.998601 @ MULPOP H 0.42; Cl -0.42; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.300831316 5.82D-01 -3.42D-01 5 2 2 0 Virial theorem: -V/T = 1.990912 @ MULPOP H 0.09; Cl -0.09; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.319315251 1.37D-01 -1.85D-02 5 2 2 0 Virial theorem: -V/T = 1.992916 @ MULPOP H 0.07; Cl -0.07; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.321121976 2.73D-02 -1.81D-03 5 2 2 0 Virial theorem: -V/T = 1.992634 @ MULPOP H 0.08; Cl -0.08; ----------------------------------------------------------------------------- @ 5 -459.321221033 4.20D-03 -9.91D-05 5 2 2 0 Virial theorem: -V/T = 1.992633 @ MULPOP H 0.08; Cl -0.08; ----------------------------------------------------------------------------- @ 6 -459.321223872 8.85D-04 -2.84D-06 5 2 2 0 Virial theorem: -V/T = 1.992633 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 7 -459.321223996 1.59D-04 -1.24D-07 5 2 2 0 Virial theorem: -V/T = 1.992634 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 8 -459.321224000 3.03D-05 -3.53D-09 5 2 2 0 Virial theorem: -V/T = 1.992634 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 9 -459.321224000 2.71D-06 -7.32D-11 5 2 2 0 Virial theorem: -V/T = 1.992634 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 10 -459.321224000 3.42D-07 -4.55D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.321223999743 3.42D-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 -104.79932103 -10.58173603 -8.06500635 -1.30615664 -0.71354959 0.15113414 0.32266960 0.43673286 0.64646001 0.68854826 1.06611835 1.49932121 1.53608912 1.98338532 2.20982747 2.36528647 2.70002753 3.42876686 3.85800842 4.16255942 4.34662570 4.71752020 5.43691713 8.79837688 10.54632227 2 B1 -8.03211353 -0.49453918 0.42129812 0.59997841 1.24454543 1.71799072 2.12023086 2.39454360 2.84192627 4.08881882 4.37780372 5.86737725 3 B2 -8.03211353 -0.49453918 0.42129812 0.59997841 1.24454543 1.71799072 2.12023086 2.39454360 2.84192627 4.08881882 4.37780372 5.86737725 4 A2 0.64646001 2.20982747 2.36528647 4.16255942 E(LUMO) : 0.15113414 au (symmetry 1) - E(HOMO) : -0.49453918 au (symmetry 3) ------------------------------------------ gap : 0.64567332 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.113 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.321223999743 @ Nuclear repulsion: 13.076923076923 @ Electronic energy: -472.398147076666 @ Final gradient norm: 0.000000342077 Date and time (Linux) : Thu Jan 16 08:53:07 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 0.0332 0.0780 -1.1150 -0.8076 0.0027 -0.2696 2 H :s -0.0001 -0.0089 -0.0242 0.4914 0.2113 0.6834 -2.2796 3 H :s 0.0000 -0.0116 -0.0301 0.4309 0.3319 3.9103 -1.4031 4 H :pz -0.0000 0.0062 0.0132 -0.0614 -0.0417 -0.0424 -0.0326 5 H :pz -0.0001 0.0045 0.0085 -0.0068 -0.0066 0.3336 -0.1531 6 H :dxx -0.0000 -0.0007 -0.0013 0.0083 0.0107 0.0258 0.0492 7 H :dyy -0.0000 -0.0007 -0.0013 0.0083 0.0107 0.0258 0.0492 8 H :dzz -0.0000 0.0021 0.0040 -0.0140 -0.0088 0.0180 0.0479 9 Cl :s -1.0000 -0.0011 -0.0005 0.0006 -0.0000 0.0002 0.0213 10 Cl :s 0.0003 0.9935 -0.0182 0.0175 0.0035 -0.0359 0.1463 11 Cl :s 0.0012 -0.0060 0.0046 -0.8768 0.4065 -0.3738 0.4059 12 Cl :s 0.0001 -0.0020 -0.0179 0.0661 0.0643 0.4648 0.0716 13 Cl :s -0.0003 -0.0037 0.0032 0.1076 0.1454 -5.3765 2.5195 14 Cl :pz -0.0000 -0.0137 -1.0001 -0.0724 -0.0950 -0.0380 0.1078 15 Cl :pz -0.0004 0.0032 -0.0115 0.2349 0.6241 -0.0427 0.5914 16 Cl :pz 0.0001 0.0033 0.0152 -0.0024 0.0591 0.1156 -0.2640 17 Cl :pz 0.0001 -0.0004 0.0067 -0.0607 -0.0496 1.2677 -2.3884 18 Cl :dxx -0.0002 -0.0005 -0.0021 0.0159 0.0245 0.0682 0.0529 19 Cl :dyy -0.0002 -0.0005 -0.0021 0.0159 0.0245 0.0682 0.0529 20 Cl :dzz -0.0001 -0.0008 -0.0039 -0.0156 -0.0233 0.0669 -0.0598 21 Cl :dxx -0.0001 0.0007 -0.0027 0.0108 0.0267 0.4328 0.0191 22 Cl :dyy -0.0001 0.0007 -0.0027 0.0108 0.0267 0.4328 0.0191 23 Cl :dzz -0.0000 0.0007 -0.0024 -0.0212 -0.0196 0.2848 0.0705 24 Cl :fxxz 0.0000 0.0002 0.0017 -0.0001 0.0034 0.0383 -0.0588 25 Cl :fyyz 0.0000 0.0002 0.0017 -0.0001 0.0034 0.0383 -0.0588 26 Cl :fzzz 0.0000 -0.0001 0.0013 0.0072 0.0132 0.0424 -0.0658 Orbital 8 9 10 11 12 13 14 1 H :s 0.0000 0.0000 0.4533 -1.2726 2.2865 -1.8256 -1.8774 2 H :s 2.2885 -0.0000 2.0870 5.5453 -1.1561 4.2063 1.6497 3 H :s 2.5788 -0.0000 4.4952 0.7741 -2.9533 -0.5584 -2.1568 4 H :pz 0.0071 0.0000 -0.0952 -0.1622 -0.1192 0.1937 0.3057 5 H :pz 0.4305 -0.0000 0.9608 -1.4311 -0.9719 1.6789 -0.4809 6 H :dxx -0.0267 0.0091 0.0664 -0.0384 0.1859 -0.1838 -0.1914 7 H :dyy -0.0267 -0.0091 0.0664 -0.0384 0.1859 -0.1838 -0.1914 8 H :dzz -0.0053 -0.0000 0.0069 -0.2849 0.1167 -0.0716 -0.0692 9 Cl :s -0.0106 0.0000 -0.0180 -0.0347 0.0984 -0.0240 0.0679 10 Cl :s -0.1708 0.0000 -0.1849 -0.2484 0.9597 0.0483 0.6101 11 Cl :s -0.1969 0.0000 -0.0758 -0.6137 2.8604 0.7996 1.8148 12 Cl :s 1.2802 -0.0000 1.5400 0.8042 -2.3254 -2.7518 -2.1038 13 Cl :s -9.1641 -0.0000 -12.0480 -3.0491 8.7426 6.4617 8.3760 14 Cl :pz 1.1200 -0.0000 -0.3293 1.0235 1.0962 -1.7893 3.2728 15 Cl :pz 4.2254 -0.0000 -1.5302 3.8184 3.8628 -5.5469 10.5007 16 Cl :pz -1.4358 0.0000 0.6042 -1.5776 -1.5964 3.1817 -4.9336 17 Cl :pz -0.8647 0.0000 3.2139 0.1605 -2.2830 2.1114 -5.5665 18 Cl :dxx 0.1837 -0.0854 0.2421 0.0972 -0.5080 -0.3263 -0.0759 19 Cl :dyy 0.1837 0.0854 0.2421 0.0972 -0.5080 -0.3263 -0.0759 20 Cl :dzz 0.2775 -0.0000 0.1579 -0.0332 -0.1856 -0.5727 -0.6765 21 Cl :dxx 1.0028 -0.4480 1.4067 0.4842 -1.7465 -1.8366 -1.7095 22 Cl :dyy 1.0028 0.4480 1.4067 0.4842 -1.7465 -1.8366 -1.7095 23 Cl :dzz 1.0352 0.0000 0.6379 -0.9343 -2.7240 -1.1714 -1.1168 24 Cl :fxxz -0.1208 0.0121 0.1454 -0.1074 -0.0603 0.3350 -0.6913 25 Cl :fyyz -0.1208 -0.0121 0.1454 -0.1074 -0.0603 0.3350 -0.6913 26 Cl :fzzz -0.1261 0.0000 0.1704 0.0126 -0.1109 0.4001 -0.6406 Orbital 15 6 H :dxx -0.0549 7 H :dyy 0.0549 18 Cl :dxx -0.5979 19 Cl :dyy 0.5979 21 Cl :dxx 0.4442 22 Cl :dyy -0.4442 24 Cl :fxxz 0.0140 25 Cl :fyyz -0.0140 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0012 -0.0216 0.0408 -0.0116 0.1238 -0.0402 0.0759 2 H :px -0.0008 -0.0356 0.2302 -0.4339 3.7292 0.3582 -0.3206 3 H :dxz -0.0009 -0.0075 0.0500 -0.0452 0.3185 -0.0745 -0.1817 4 Cl :px -1.0062 0.0177 1.1755 0.3581 -1.3496 -4.0305 0.5250 5 Cl :px -0.0231 -0.9309 4.6494 1.3408 -4.8328 -12.7948 1.6768 6 Cl :px 0.0091 -0.0150 -1.7004 -0.4414 1.3341 6.2129 -0.6825 7 Cl :px 0.0108 -0.0239 -3.2693 -0.5834 1.2523 5.5669 -0.6625 8 Cl :dxz 0.0008 0.0119 0.0083 0.1574 0.2733 -0.1496 -1.2414 9 Cl :dxz -0.0010 0.0056 0.0523 0.6232 2.1835 0.3190 0.7443 10 Cl :fxxx 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142 11 Cl :fxyy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142 12 Cl :fxzz 0.0020 -0.0025 -0.2169 -0.0289 -0.1463 0.7870 0.0432 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.3122 -0.4174 -0.6793 2.4982 2 H :px 0.0000 -2.9859 1.3455 0.7450 2.3050 3 H :dxz 0.0000 -0.4494 1.2724 0.3817 2.0130 4 Cl :px -0.0000 1.6147 0.9455 -3.0185 -0.7508 5 Cl :px -0.0000 5.3654 4.1451 -12.1798 -3.2789 6 Cl :px 0.0000 -1.8001 -1.8918 3.7273 -0.8522 7 Cl :px 0.0000 -1.6886 -1.8846 4.7944 0.9897 8 Cl :dxz -0.0000 -0.0411 0.3374 -0.1963 2.1140 9 Cl :dxz 0.0000 -1.8729 0.3760 0.2599 1.0882 10 Cl :fxxx -0.2041 -0.3249 -0.5054 0.9557 0.2073 11 Cl :fxyy 0.6124 -0.3249 -0.5054 0.9557 0.2073 12 Cl :fxzz -0.0000 0.8688 -0.2984 1.1495 -0.8333 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0012 -0.0216 0.0408 -0.0116 0.1238 -0.0402 0.0759 2 H :py -0.0008 -0.0356 0.2302 -0.4339 3.7292 0.3582 -0.3206 3 H :dyz -0.0009 -0.0075 0.0500 -0.0452 0.3185 -0.0745 -0.1817 4 Cl :py -1.0062 0.0177 1.1755 0.3581 -1.3496 -4.0305 0.5250 5 Cl :py -0.0231 -0.9309 4.6494 1.3408 -4.8328 -12.7948 1.6768 6 Cl :py 0.0091 -0.0150 -1.7004 -0.4414 1.3341 6.2129 -0.6825 7 Cl :py 0.0108 -0.0239 -3.2693 -0.5834 1.2523 5.5669 -0.6625 8 Cl :dyz 0.0008 0.0119 0.0083 0.1574 0.2733 -0.1496 -1.2414 9 Cl :dyz -0.0010 0.0056 0.0523 0.6232 2.1835 0.3190 0.7443 10 Cl :fxxy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142 11 Cl :fyyy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142 12 Cl :fyzz 0.0020 -0.0025 -0.2169 -0.0289 -0.1463 0.7870 0.0432 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.3122 -0.4174 -0.6793 2.4982 2 H :py 0.0000 -2.9859 1.3455 0.7450 2.3050 3 H :dyz 0.0000 -0.4494 1.2724 0.3817 2.0130 4 Cl :py -0.0000 1.6147 0.9455 -3.0185 -0.7508 5 Cl :py -0.0000 5.3654 4.1451 -12.1798 -3.2789 6 Cl :py 0.0000 -1.8001 -1.8918 3.7273 -0.8522 7 Cl :py 0.0000 -1.6886 -1.8846 4.7944 0.9897 8 Cl :dyz 0.0000 -0.0411 0.3374 -0.1963 2.1140 9 Cl :dyz 0.0000 -1.8729 0.3760 0.2599 1.0882 10 Cl :fxxy 0.6124 -0.3249 -0.5054 0.9557 0.2073 11 Cl :fyyy -0.2041 -0.3249 -0.5054 0.9557 0.2073 12 Cl :fyzz 0.0000 0.8688 -0.2984 1.1495 -0.8333 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0182 -0.1097 -0.0156 1.4932 2 Cl :dxy 0.1708 -1.1958 0.1232 -0.5123 3 Cl :dxy 0.8959 0.8884 -0.0672 -0.2420 4 Cl :fxyz -0.0242 0.0279 0.9861 0.9081 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 08:53:07 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -459.5699527442941417 Iter. 1: Coupled cluster CC2 energy : -459.5699414463794596 Iter. 2: Coupled cluster CC2 energy : -459.5707145199300498 Iter. 3: Coupled cluster CC2 energy : -459.5707368799859296 Iter. 4: Coupled cluster CC2 energy : -459.5707136180060388 Iter. 5: Coupled cluster CC2 energy : -459.5707155795667518 Iter. 6: Coupled cluster CC2 energy : -459.5707158016900848 Iter. 7: Coupled cluster CC2 energy : -459.5707157656959225 Iter. 8: Coupled cluster CC2 energy : -459.5707157598043295 CC2 energy converged to within 0.10D-07 is -459.570715759804 Final 2-norm of the CC vector function: 3.27283210D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3212239997 Total MP2 energy: -459.5699527443 Total CC2 energy: -459.5707157598 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5864054712 15.9569045798 2 0.6182293798 16.8228771834 3 0.6640124724 18.0686985054 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.984310288597158 @@ 1 2 -458.952486380014022 @@ 1 3 -458.906703287452956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0119 % Double Excitation Contribution : 3.9881 % ||T1||/||T2|| : 4.9066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.968525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.065946 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.061359 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.050381 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.061359 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.050381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0114 % Double Excitation Contribution : 1.9886 % ||T1||/||T2|| : 7.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.694947 | | 3 3 | 1 2 | 136 | | -0.694947 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042093 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2432 % Double Excitation Contribution : 2.7568 % ||T1||/||T2|| : 5.9392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.655409 | | 2 2 | 1 2 | 116 | | 0.479345 | | 3 3 | 1 2 | 136 | | 0.479345 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.045667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033207 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5608538647 15.2616099977 2 0.5813363038 15.8189655170 3 0.5985901109 16.2884654924 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.009861895114739 @@ 1 2 -458.989379456036147 @@ 1 3 -458.972125648889516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4069 % Double Excitation Contribution (+/-): 0.1936 % / 0.3995 % ||T1||/||T2|| : 12.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.573828 | | 2 2 | 1 2 | 116 | | 0.544839 | | 3 3 | 1 2 | 136 | | 0.544839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.016769 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.016521 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.016521 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.019462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0531 % Double Excitation Contribution (+/-): 0.2385 % / 0.7084 % ||T1||/||T2|| : 10.2280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.720801 | | 1 1 | 2 5 | 86 | | 0.234382 | | 2 2 | 1 2 | 116 | | -0.320853 | | 2 2 | 2 2 | 117 | | 0.282358 | | 3 3 | 1 2 | 136 | | -0.320853 | | 3 3 | 2 2 | 137 | | 0.282358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.021461 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.023580 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.023580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3844 % Double Excitation Contribution (+/-): 0.1514 % / 0.4642 % ||T1||/||T2|| : 12.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.689189 | | 3 3 | 1 2 | 136 | | -0.689189 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.030580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015692 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3947676193 10.7421733631 2 0.5043134087 13.7230659256 3 0.6115435426 16.6409462989 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.175948140478681 @@ 2 2 -459.066402351131103 @@ 2 3 -458.959172217201910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2902 % Double Excitation Contribution : 2.7098 % ||T1||/||T2|| : 5.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.976298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.075998 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.057655 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.033018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7589 % Double Excitation Contribution : 2.2411 % ||T1||/||T2|| : 6.6047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.932884 | | 1 2 | 3 2 | 74 | | -0.235349 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.045235 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.045724 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.035549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3667 % Double Excitation Contribution : 2.6333 % ||T1||/||T2|| : 6.0807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.269423 | | 1 2 | 3 2 | 74 | | 0.929032 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.058659 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.038915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032455 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3837059948 10.4411712484 2 0.4618332728 12.5671226282 3 0.5925714853 16.1246903579 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.187009764994968 @@ 2 2 -459.108882486965854 @@ 2 3 -458.978144274522379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1909 % Double Excitation Contribution (+/-): 0.2222 % / 0.5869 % ||T1||/||T2|| : 11.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.975191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030374 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.021932 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.028302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4633 % Double Excitation Contribution (+/-): 0.1264 % / 0.4103 % ||T1||/||T2|| : 13.6130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.888120 | | 1 2 | 3 2 | 74 | | -0.349134 | | 1 2 | 5 2 | 76 | | 0.213670 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020118 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.015225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2575 % Double Excitation Contribution (+/-): 0.1892 % / 0.5534 % ||T1||/||T2|| : 11.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.395627 | | 1 2 | 3 2 | 74 | | 0.889585 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.019530 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.019001 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.017707 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017234 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3947676193 10.7421733631 2 0.5043134087 13.7230659256 3 0.6115435426 16.6409462989 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.175948140478681 @@ 3 2 -459.066402351131160 @@ 3 3 -458.959172217201910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2902 % Double Excitation Contribution : 2.7098 % ||T1||/||T2|| : 5.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.976298 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.033018 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.057655 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.075998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7589 % Double Excitation Contribution : 2.2411 % ||T1||/||T2|| : 6.6047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.932884 | | 1 3 | 3 2 | 82 | | -0.235349 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.035549 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.045724 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.045235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3667 % Double Excitation Contribution : 2.6333 % ||T1||/||T2|| : 6.0807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.269423 | | 1 3 | 3 2 | 82 | | 0.929032 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.038915 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.058659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032455 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3837059948 10.4411712484 2 0.4618332728 12.5671226282 3 0.5925714853 16.1246903579 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.187009764994968 @@ 3 2 -459.108882486965854 @@ 3 3 -458.978144274522379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1909 % Double Excitation Contribution (+/-): 0.2222 % / 0.5869 % ||T1||/||T2|| : 11.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.975191 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.028302 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030374 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.021932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4633 % Double Excitation Contribution (+/-): 0.1264 % / 0.4103 % ||T1||/||T2|| : 13.6130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.888120 | | 1 3 | 3 2 | 82 | | -0.349134 | | 1 3 | 5 2 | 84 | | 0.213670 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.015225 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2575 % Double Excitation Contribution (+/-): 0.1892 % / 0.5534 % ||T1||/||T2|| : 11.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.395627 | | 1 3 | 3 2 | 82 | | 0.889585 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.017707 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017810 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.019001 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.019530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017234 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6182294325 16.8228786183 2 0.6208179203 16.8933149527 3 0.6825532898 18.5732198117 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.952486327279928 @@ 4 2 -458.949897839540654 @@ 4 3 -458.888162470034729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5907 % Double Excitation Contribution : 2.4093 % ||T1||/||T2|| : 6.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.693446 | | 3 2 | 1 2 | 31 | | 0.693463 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044691 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039313 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044690 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7201 % Double Excitation Contribution : 2.2799 % ||T1||/||T2|| : 6.5468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.689894 | | 3 2 | 1 2 | 31 | | 0.689900 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.036496 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.036496 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.036496 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.036496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9492 % Double Excitation Contribution : 2.0508 % ||T1||/||T2|| : 6.9110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.691433 | | 3 2 | 2 2 | 32 | | -0.691430 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.008896 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.008896 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010120 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010119 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.009554 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.007507 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.025510 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.010625 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.006915 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.025510 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006915 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.010536 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.012524 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.021134 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.006051 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015309 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.021134 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015309 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.025509 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.021135 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006915 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015309 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.009554 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.010536 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.007507 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.012525 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.025510 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.021134 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.010625 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.006050 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.006915 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015309 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.006574 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.009843 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.009387 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.009508 | | 1 1 3 2 | 4 5 2 1 | 83 55 | 5483 | -0.006038 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007400 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007401 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.006574 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.006573 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.009844 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.009845 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.006574 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.009844 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.009388 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.009508 | | 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | 0.007401 | | 1 1 3 2 | 4 12 2 2 | 83 83 | 8283 | -0.006038 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.009388 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.009388 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.009508 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.009508 | | 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | -0.007401 | | 1 1 3 2 | 17 20 1 2 | 75 91 | 9075 | -0.006037 | | 1 1 3 2 | 18 20 2 2 | 97 91 | 9097 | 0.006037 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.014047 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014046 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.009137 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012563 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012406 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008936 | | 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | 0.006683 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010387 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.012928 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008800 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.008528 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010935 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.007124 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012927 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.007084 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.008801 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.018651 | | 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | -0.006547 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009795 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007283 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012563 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007698 | | 3 1 2 1 | 9 5 1 5 | 29 89 | 15309 | -0.005794 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.014046 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.012926 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008801 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.008529 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.014003 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011535 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012563 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.006780 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.007696 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009092 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.009707 | | 2 1 3 1 | 2 21 1 4 | 42 84 | 15022 | -0.006271 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012563 | | 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.006743 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.008530 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010935 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014046 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.009137 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.008530 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.007124 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.012927 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.007084 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.008801 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012563 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.007695 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009092 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.009707 | | 4 3 1 3 | 2 8 1 1 | 2 133 | 17922 | 0.006271 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012563 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010387 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.014003 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011535 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012563 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.006780 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.018651 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009795 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007283 | | 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.006743 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012406 | | 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | 0.006547 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008936 | | 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | -0.006683 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012563 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007698 | | 2 3 3 3 | 9 2 1 2 | 49 137 | 18209 | 0.005794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.005728 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5985907818 16.2884837473 2 0.6226387665 16.9428626986 3 0.6489462635 17.6587261068 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.972124978034344 @@ 4 2 -458.948076993328414 @@ 4 3 -458.921769496338470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3844 % Double Excitation Contribution (+/-): 0.1514 % / 0.4642 % ||T1||/||T2|| : 12.7060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689186 | | 3 2 | 1 2 | 31 | | 0.689189 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016615 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2819 % Double Excitation Contribution (+/-): 0.1562 % / 0.5619 % ||T1||/||T2|| : 11.7579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.696813 | | 3 2 | 1 2 | 31 | | 0.696816 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021213 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5416 % Double Excitation Contribution (+/-): 0.1028 % / 0.3556 % ||T1||/||T2|| : 14.7359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.687086 | | 3 2 | 2 2 | 32 | | 0.687060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004499 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004498 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005042 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.002750 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005043 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.002750 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004944 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | -0.003004 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006207 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.002768 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004233 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.011676 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003266 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.002952 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004607 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.002750 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.003104 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003545 | | 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | -0.002756 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003851 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.008705 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006773 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004233 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.011676 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003851 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.008705 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003266 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006772 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004945 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | 0.003004 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.002952 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006207 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004607 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.002768 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.002750 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.003104 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003545 | | 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | 0.002756 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | 0.002981 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.004759 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003528 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004638 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003527 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.003580 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.005193 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | -0.002980 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004745 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.003579 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.002752 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.006360 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.005194 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.004589 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.004533 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.003648 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003033 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004639 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.003999 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.004589 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.004613 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.004533 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003765 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003621 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.003649 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003570 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.004759 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003033 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005381 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.006881 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004466 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005116 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006184 | | 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002824 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005655 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003652 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004062 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004449 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003410 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.003453 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005110 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003649 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.006306 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003546 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.002841 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003038 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004331 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007382 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | -0.003077 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.002844 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004854 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003595 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.003752 | | 3 1 2 1 | 9 5 1 5 | 29 89 | (-) 15309 | -0.002785 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | 0.002794 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003242 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004300 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004640 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004704 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.003057 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.007994 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003900 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004168 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003256 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.003644 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003405 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004283 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.002937 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.004633 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003048 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003042 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | 0.002793 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003240 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004448 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003411 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005381 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.006881 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004466 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004300 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004705 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.003452 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005110 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.003649 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.006306 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003547 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.002841 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003038 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004331 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004640 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006184 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003256 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.003644 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003405 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004283 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.002938 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.004634 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003049 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002824 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004062 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.007994 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003900 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004168 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005117 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007383 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.003057 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004854 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003595 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003043 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005656 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | -0.003077 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.002844 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003652 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.003752 | | 2 3 3 3 | 9 2 1 2 | 49 137 | (-) 18209 | -0.002785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.002708 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -459.5707157598043295 Iter. 1: Coupled cluster CCSD energy : -459.5842512599613769 Iter. 2: Coupled cluster CCSD energy : -459.5881689162943076 Iter. 3: Coupled cluster CCSD energy : -459.5880735676920494 Iter. 4: Coupled cluster CCSD energy : -459.5880675183666995 Iter. 5: Coupled cluster CCSD energy : -459.5880689031344559 Iter. 6: Coupled cluster CCSD energy : -459.5880688554029803 Iter. 7: Coupled cluster CCSD energy : -459.5880690898020475 Iter. 8: Coupled cluster CCSD energy : -459.5880690699944466 Iter. 9: Coupled cluster CCSD energy : -459.5880690692968074 CCSD energy converged to within 0.10D-07 is -459.588069069297 Final 2-norm of the CC vector function: 2.29091736D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3212239997 Total RSTAR energy: -459.5707157598 Total CCSD energy: -459.5880690693 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5790073248 15.7555907749 2 0.6134040272 16.6915726605 3 0.6565706484 17.8661961759 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.009061744519670 @@ 1 2 -458.974665042082279 @@ 1 3 -458.931498420849266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1286 % Double Excitation Contribution : 5.8714 % ||T1||/||T2|| : 4.0039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.958225 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.076140 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.062017 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063512 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.062017 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9594 % Double Excitation Contribution : 3.0406 % ||T1||/||T2|| : 5.6470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.691323 | | 3 3 | 1 2 | 136 | | -0.691323 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052385 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4255 % Double Excitation Contribution : 4.5745 % ||T1||/||T2|| : 4.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.673588 | | 2 2 | 1 2 | 116 | | 0.452931 | | 3 3 | 1 2 | 136 | | 0.452931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.045565 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.047233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.195372 Printed all double excitations greater than 0.042776 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5579777345 15.1833465147 2 0.5758248270 15.6689906039 3 0.5955441734 16.2055813176 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.030091334772692 @@ 1 2 -459.012244242342604 @@ 1 3 -458.992524895851943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0905 % Double Excitation Contribution (+/-): 0.2303 % / 0.6792 % ||T1||/||T2|| : 10.4380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.655590 | | 2 2 | 1 2 | 116 | | 0.498943 | | 3 3 | 1 2 | 136 | | 0.498943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.022297 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.019941 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.022136 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.019941 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.022136 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.021677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7683 % Double Excitation Contribution (+/-): 0.2331 % / 0.9986 % ||T1||/||T2|| : 8.9547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.648490 | | 1 1 | 2 5 | 86 | | 0.255748 | | 2 2 | 1 2 | 116 | | -0.388734 | | 2 2 | 2 2 | 117 | | 0.277648 | | 3 3 | 1 2 | 136 | | -0.388734 | | 3 3 | 2 2 | 137 | | 0.277648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.022677 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.023418 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1555 % Double Excitation Contribution (+/-): 0.1447 % / 0.6998 % ||T1||/||T2|| : 10.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.687698 | | 3 3 | 1 2 | 136 | | -0.687698 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.037053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018380 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3930127935 10.6944221244 2 0.5000630409 13.6074075339 3 0.6062053673 16.4956871600 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.195056275756940 @@ 2 2 -459.088006028443090 @@ 2 3 -458.981863701985787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4927 % Double Excitation Contribution : 3.5073 % ||T1||/||T2|| : 5.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.971455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.085323 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.059972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196461 Printed all double excitations greater than 0.037455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6449 % Double Excitation Contribution : 3.3551 % ||T1||/||T2|| : 5.3671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925797 | | 1 2 | 3 2 | 74 | | -0.235440 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.055070 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.056315 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.038208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0437 % Double Excitation Contribution : 3.9563 % ||T1||/||T2|| : 4.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.269532 | | 1 2 | 3 2 | 74 | | 0.920693 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.072731 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.043272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196004 Printed all double excitations greater than 0.039781 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820973006 10.3973964534 2 0.4589529358 12.4887446712 3 0.5884739712 16.0131913285 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.205971768652716 @@ 2 2 -459.129116133463583 @@ 2 3 -458.999595098075645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0161 % Double Excitation Contribution (+/-): 0.2112 % / 0.7727 % ||T1||/||T2|| : 10.0317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.973319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034185 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.021501 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.030529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2554 % Double Excitation Contribution (+/-): 0.1267 % / 0.6180 % ||T1||/||T2|| : 11.5454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.886330 | | 1 2 | 3 2 | 74 | | -0.348943 | | 1 2 | 5 2 | 76 | | 0.216093 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9805 % Double Excitation Contribution (+/-): 0.1881 % / 0.8314 % ||T1||/||T2|| : 9.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.395012 | | 1 2 | 3 2 | 74 | | 0.887906 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.023763 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.022018 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020478 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.023021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020194 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3930127935 10.6944221244 2 0.5000630409 13.6074075339 3 0.6062053673 16.4956871600 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.195056275756997 @@ 3 2 -459.088006028443090 @@ 3 3 -458.981863701985844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4927 % Double Excitation Contribution : 3.5073 % ||T1||/||T2|| : 5.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.971455 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.059972 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.085323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196461 Printed all double excitations greater than 0.037455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6449 % Double Excitation Contribution : 3.3551 % ||T1||/||T2|| : 5.3671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925797 | | 1 3 | 3 2 | 82 | | -0.235440 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.038208 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.056315 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.055070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0437 % Double Excitation Contribution : 3.9563 % ||T1||/||T2|| : 4.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.269532 | | 1 3 | 3 2 | 82 | | 0.920693 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.043272 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.072731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196004 Printed all double excitations greater than 0.039781 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820973006 10.3973964534 2 0.4589529358 12.4887446712 3 0.5884739712 16.0131913285 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.205971768652773 @@ 3 2 -459.129116133463640 @@ 3 3 -458.999595098075702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0161 % Double Excitation Contribution (+/-): 0.2112 % / 0.7727 % ||T1||/||T2|| : 10.0317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.973319 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.030529 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034185 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.021501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2554 % Double Excitation Contribution (+/-): 0.1267 % / 0.6180 % ||T1||/||T2|| : 11.5454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.886330 | | 1 3 | 3 2 | 82 | | -0.348943 | | 1 3 | 5 2 | 84 | | 0.216093 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9805 % Double Excitation Contribution (+/-): 0.1881 % / 0.8314 % ||T1||/||T2|| : 9.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.395012 | | 1 3 | 3 2 | 82 | | 0.887906 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020478 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.023021 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.022018 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.023763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020194 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6134041761 16.6915767117 2 0.6157680680 16.7559014833 3 0.6750285039 18.3684599713 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.974664893203453 @@ 4 2 -458.972301001270012 @@ 4 3 -458.913040565431857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3073 % Double Excitation Contribution : 3.6927 % ||T1||/||T2|| : 5.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688994 | | 3 2 | 1 2 | 31 | | 0.688994 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057132 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047285 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057132 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5025 % Double Excitation Contribution : 3.4975 % ||T1||/||T2|| : 5.2528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.684957 | | 3 2 | 1 2 | 31 | | 0.684957 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044195 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044195 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044195 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.044195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5377 % Double Excitation Contribution : 3.4623 % ||T1||/||T2|| : 5.2804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.685994 | | 3 2 | 2 2 | 32 | | -0.685994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009586 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009586 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009264 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009264 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.011886 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.009672 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.031807 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014170 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009404 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031807 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009404 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015246 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.016362 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.029187 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.009589 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018780 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.029187 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018780 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031807 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.029187 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009404 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018780 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.011886 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015246 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.009672 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.016362 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.031807 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.029187 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014170 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009589 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009404 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018780 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.009805 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.014895 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.012085 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.011206 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.009805 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.009805 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.014895 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.014895 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.009805 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.014895 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.012085 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.011206 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.012085 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.012085 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.011206 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.011206 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.021242 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.021242 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012803 | | 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | -0.007462 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007677 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018101 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012232 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008661 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011624 | | 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007462 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.022413 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011705 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009766 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017221 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.012348 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.007471 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.022413 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.010286 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011705 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.021653 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010603 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007735 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018101 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008330 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.021242 | | 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007462 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.022413 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011705 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009766 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.009025 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.021833 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017098 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018101 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010044 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.008731 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009579 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.010990 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018101 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009766 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017221 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.009025 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.021242 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012803 | | 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | -0.007462 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009766 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.012348 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.007471 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.022413 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.010286 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011705 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007677 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018101 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.008731 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009579 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.010990 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018101 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011624 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.021833 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017098 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018101 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010044 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.021653 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010603 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007735 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012232 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008661 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018101 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.007443 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5955443039 16.2055848686 2 0.6170289176 16.7902109460 3 0.6447625627 17.5448818180 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.992524765355370 @@ 4 2 -458.971040151677528 @@ 4 3 -458.943306506589636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1555 % Double Excitation Contribution (+/-): 0.1448 % / 0.6998 % ||T1||/||T2|| : 10.8357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687696 | | 3 2 | 1 2 | 31 | | 0.687696 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020328 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9377 % Double Excitation Contribution (+/-): 0.1573 % / 0.9050 % ||T1||/||T2|| : 9.6504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.696057 | | 3 2 | 1 2 | 31 | | 0.696057 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.026943 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.026943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2966 % Double Excitation Contribution (+/-): 0.1067 % / 0.5967 % ||T1||/||T2|| : 11.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.686154 | | 3 2 | 2 2 | 32 | | 0.686154 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004914 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004914 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005316 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.003411 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005316 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.003411 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006429 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006706 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.003455 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004054 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.015778 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004629 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.003700 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.004534 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004765 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.003549 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003416 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004372 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013395 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008703 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004054 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.015778 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004372 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013395 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004629 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008703 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006429 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.003700 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.004534 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006706 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004765 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.003455 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.003549 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003416 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005158 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003476 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004674 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003476 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.005569 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.007875 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004919 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.005569 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004323 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.006651 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.007875 | | 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003366 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.006131 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.005512 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.003960 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003756 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004674 | | 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003366 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.003754 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.006131 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.004332 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.005512 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003959 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003754 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.003960 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003665 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005158 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003756 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005729 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.010980 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006450 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003765 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005474 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003783 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009121 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005928 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004256 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005252 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004611 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005845 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005208 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.004071 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004438 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.011545 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003679 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005215 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006021 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008286 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.003535 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005425 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003956 | | 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | -0.003490 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004410 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003624 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005076 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.003559 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007091 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004313 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.012109 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005387 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005721 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004325 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003361 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004874 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005521 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003445 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003624 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005252 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004611 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004313 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005729 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.010980 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006450 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003765 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005076 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007091 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005845 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005208 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.004071 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004438 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.011545 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.003679 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005215 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006021 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.003559 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003783 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009121 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004325 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003361 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004874 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005521 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003445 | | 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | -0.003490 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004256 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.012109 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005387 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005721 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005474 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008286 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005425 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003956 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005928 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.003535 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003355 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -459.5880690692968074 Iter. 1: Coupled cluster CC3 energy : -459.5956028120008909 Iter. 2: Coupled cluster CC3 energy : -459.5959659574032230 Iter. 3: Coupled cluster CC3 energy : -459.5960576147468259 Iter. 4: Coupled cluster CC3 energy : -459.5960594891068922 Iter. 5: Coupled cluster CC3 energy : -459.5960581607425297 Iter. 6: Coupled cluster CC3 energy : -459.5960583978152840 Iter. 7: Coupled cluster CC3 energy : -459.5960584257927621 Iter. 8: Coupled cluster CC3 energy : -459.5960584205785722 CC3 energy converged to within 0.10D-07 is -459.596058420579 Final 2-norm of the CC vector function: 3.13422657D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3212239997 Total RSTAR energy: -459.5880690693 Total CC3 energy: -459.5960584206 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.656571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5761373244 15.6774940930 2 0.6115199146 16.6403033490 3 0.6543923981 17.8069229700 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.019921096141104 @@ 1 2 -458.984538505950582 @@ 1 3 -458.941666022433765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6547 % Double Excitation Contribution : 7.3453 % ||T1||/||T2|| : 3.5516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.950700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.085715 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072908 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.072121 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072908 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.072121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192515 Printed all double excitations greater than 0.054204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4750 % Double Excitation Contribution : 3.5250 % ||T1||/||T2|| : 5.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.689922 | | 3 3 | 1 2 | 136 | | -0.689922 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056843 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5840 % Double Excitation Contribution : 5.4160 % ||T1||/||T2|| : 4.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.659506 | | 2 2 | 1 2 | 116 | | 0.462552 | | 3 3 | 1 2 | 136 | | 0.462552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.049529 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.055378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.194509 Printed all double excitations greater than 0.046545 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= 0.654392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576138 15.677514 2 0.611521 16.640343 3 0.654394 17.806958 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 -458.941664743862987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6547 % Double Excitation Contribution : 7.3453 % ||T1||/||T2|| : 3.5516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.950700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.085715 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072908 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.072121 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072908 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.072121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192515 Printed all double excitations greater than 0.054204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4750 % Double Excitation Contribution : 3.5250 % ||T1||/||T2|| : 5.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.689922 | | 3 3 | 1 2 | 136 | | -0.689922 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056843 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5840 % Double Excitation Contribution : 5.4160 % ||T1||/||T2|| : 4.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.659506 | | 2 2 | 1 2 | 116 | | 0.462552 | | 3 3 | 1 2 | 136 | | 0.462552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.049529 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.055378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.194509 Printed all double excitations greater than 0.046545 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= 0.611521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576188 15.678871 2 0.611572 16.641719 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.984486496599743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6812 % Double Excitation Contribution : 7.3188 % ||T1||/||T2|| : 3.5586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.950838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.085554 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072685 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.071978 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072685 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.071978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.054107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4829 % Double Excitation Contribution : 3.5171 % ||T1||/||T2|| : 5.2376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.689951 | | 3 3 | 1 2 | 136 | | -0.689951 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056760 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037508 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576228 15.679949 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.019830866098857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7008 % Double Excitation Contribution : 7.2992 % ||T1||/||T2|| : 3.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.950941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.085429 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072516 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.071871 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072516 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.071871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192563 Printed all double excitations greater than 0.054034 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.595544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5569109009 15.1543164946 2 0.5744132050 15.6305784168 3 0.5942711932 16.1709417624 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.039147519695916 @@ 1 2 -459.021645215569606 @@ 1 3 -459.001787227403270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8432 % Double Excitation Contribution (+/-): 0.2870 % / 0.8697 % ||T1||/||T2|| : 9.2438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.683942 | | 2 2 | 1 2 | 116 | | 0.480169 | | 3 3 | 1 2 | 136 | | 0.480169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026280 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024675 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.026119 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024675 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.026119 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5263 % Double Excitation Contribution (+/-): 0.2842 % / 1.1895 % ||T1||/||T2|| : 8.1765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.623752 | | 1 1 | 2 5 | 86 | | 0.249980 | | 2 2 | 1 2 | 116 | | -0.418583 | | 2 2 | 2 2 | 117 | | 0.266925 | | 3 3 | 1 2 | 136 | | -0.418583 | | 3 3 | 2 2 | 137 | | 0.266925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.024903 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026584 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0202 % Double Excitation Contribution (+/-): 0.1670 % / 0.8128 % ||T1||/||T2|| : 10.0528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.688297 | | 3 3 | 1 2 | 136 | | -0.688297 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.041694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019797 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= 0.594271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556910 15.154298 2 0.574412 15.630556 3 0.594271 16.170945 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 -459.001787094366250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8432 % Double Excitation Contribution (+/-): 0.2870 % / 0.8698 % ||T1||/||T2|| : 9.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.683977 | | 2 2 | 1 2 | 116 | | 0.480146 | | 3 3 | 1 2 | 136 | | 0.480146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026281 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024676 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.026121 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024676 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.026121 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5263 % Double Excitation Contribution (+/-): 0.2842 % / 1.1894 % ||T1||/||T2|| : 8.1766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.623714 | | 1 1 | 2 5 | 86 | | 0.249985 | | 2 2 | 1 2 | 116 | | -0.418609 | | 2 2 | 2 2 | 117 | | 0.266929 | | 3 3 | 1 2 | 136 | | -0.418609 | | 3 3 | 2 2 | 137 | | 0.266929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.024902 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026582 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0202 % Double Excitation Contribution (+/-): 0.1670 % / 0.8128 % ||T1||/||T2|| : 10.0528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.688297 | | 3 3 | 1 2 | 136 | | -0.688297 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.041694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019797 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= 0.574412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556924 15.154670 2 0.574430 15.631037 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.021628351140009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8448 % Double Excitation Contribution (+/-): 0.2866 % / 0.8686 % ||T1||/||T2|| : 9.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.683902 | | 2 2 | 1 2 | 116 | | 0.480201 | | 3 3 | 1 2 | 136 | | 0.480201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026257 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024641 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.026099 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024641 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.026099 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5280 % Double Excitation Contribution (+/-): 0.2839 % / 1.1882 % ||T1||/||T2|| : 8.1813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.623823 | | 1 1 | 2 5 | 86 | | 0.249975 | | 2 2 | 1 2 | 116 | | -0.418554 | | 2 2 | 2 2 | 117 | | 0.266909 | | 3 3 | 1 2 | 136 | | -0.418554 | | 3 3 | 2 2 | 137 | | 0.266909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.024883 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026553 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024265 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556915 15.154432 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 -459.039143263819597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8448 % Double Excitation Contribution (+/-): 0.2866 % / 0.8686 % ||T1||/||T2|| : 9.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.683902 | | 2 2 | 1 2 | 116 | | 0.480201 | | 3 3 | 1 2 | 136 | | 0.480201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026257 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024641 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.026099 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024641 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.026099 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021496 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.606205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3910107704 10.6399443024 2 0.4985894607 13.5673093785 3 0.6042808672 16.4433188476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.205047650222582 @@ 2 2 -459.097468959864329 @@ 2 3 -458.991777553396958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8314 % Double Excitation Contribution : 4.1686 % ||T1||/||T2|| : 4.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.095461 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2191 % Double Excitation Contribution : 3.7809 % ||T1||/||T2|| : 5.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925103 | | 1 2 | 3 2 | 74 | | -0.231933 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061253 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061745 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.043913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4104 % Double Excitation Contribution : 4.5896 % ||T1||/||T2|| : 4.5594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.264697 | | 1 2 | 3 2 | 74 | | 0.918578 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.079637 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048951 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042847 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= 0.604281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391012 10.639966 2 0.498591 13.567353 3 0.604282 16.443351 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 -458.991776355162187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8314 % Double Excitation Contribution : 4.1686 % ||T1||/||T2|| : 4.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.095461 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2191 % Double Excitation Contribution : 3.7809 % ||T1||/||T2|| : 5.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925104 | | 1 2 | 3 2 | 74 | | -0.231932 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061253 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061745 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.043913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4104 % Double Excitation Contribution : 4.5896 % ||T1||/||T2|| : 4.5594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.264694 | | 1 2 | 3 2 | 74 | | 0.918579 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.079637 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048951 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042847 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= 0.498591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391109 10.642625 2 0.498701 13.570356 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= 0.498701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391109 10.642624 2 0.498701 13.570353 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 -459.097357095276607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8591 % Double Excitation Contribution : 4.1409 % ||T1||/||T2|| : 4.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.094999 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2336 % Double Excitation Contribution : 3.7664 % ||T1||/||T2|| : 5.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925198 | | 1 2 | 3 2 | 74 | | -0.231912 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061024 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061544 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.043689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038815 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391205 10.645237 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.204853154121622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8843 % Double Excitation Contribution : 4.1157 % ||T1||/||T2|| : 4.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.094578 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040574 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.588474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3805468803 10.3552073687 2 0.4583403208 12.4720745682 3 0.5870765437 15.9751653902 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.215511540316072 @@ 2 2 -459.137718099777999 @@ 2 3 -459.008981876917517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8204 % Double Excitation Contribution (+/-): 0.2614 % / 0.9182 % ||T1||/||T2|| : 9.1528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.972716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038379 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025571 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1605 % Double Excitation Contribution (+/-): 0.1445 % / 0.6949 % ||T1||/||T2|| : 10.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.887995 | | 1 2 | 3 2 | 74 | | -0.345894 | | 1 2 | 5 2 | 76 | | 0.214541 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027055 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7966 % Double Excitation Contribution (+/-): 0.2285 % / 0.9749 % ||T1||/||T2|| : 9.0606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.391905 | | 1 2 | 3 2 | 74 | | 0.888398 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026034 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.024876 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022917 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021940 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= 0.587077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380546 10.355188 2 0.458341 12.472084 3 0.587076 15.975155 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 -459.008982266218482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8204 % Double Excitation Contribution (+/-): 0.2614 % / 0.9182 % ||T1||/||T2|| : 9.1528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.972716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038379 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025571 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1605 % Double Excitation Contribution (+/-): 0.1445 % / 0.6949 % ||T1||/||T2|| : 10.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.887996 | | 1 2 | 3 2 | 74 | | -0.345894 | | 1 2 | 5 2 | 76 | | 0.214541 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027055 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7966 % Double Excitation Contribution (+/-): 0.2285 % / 0.9749 % ||T1||/||T2|| : 9.0606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.391902 | | 1 2 | 3 2 | 74 | | 0.888399 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026034 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.024876 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022917 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021940 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= 0.458341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380648 10.357958 2 0.458445 12.474924 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= 0.458445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380648 10.357959 2 0.458445 12.474924 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 -459.137613393591664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8301 % Double Excitation Contribution (+/-): 0.2588 % / 0.9111 % ||T1||/||T2|| : 9.1912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.972770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038149 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025336 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1438 % / 0.6922 % ||T1||/||T2|| : 10.8914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.888043 | | 1 2 | 3 2 | 74 | | -0.345878 | | 1 2 | 5 2 | 76 | | 0.214498 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026955 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018286 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380709 10.359615 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.215349579405654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8352 % Double Excitation Contribution (+/-): 0.2575 % / 0.9073 % ||T1||/||T2|| : 9.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.972801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038035 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025224 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021585 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.606205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3910107704 10.6399443024 2 0.4985894607 13.5673093785 3 0.6042808672 16.4433188476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.205047650222582 @@ 3 2 -459.097468959864329 @@ 3 3 -458.991777553396958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8314 % Double Excitation Contribution : 4.1686 % ||T1||/||T2|| : 4.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968186 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069998 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.095461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2191 % Double Excitation Contribution : 3.7809 % ||T1||/||T2|| : 5.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925103 | | 1 3 | 3 2 | 82 | | -0.231933 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.043913 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061745 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4104 % Double Excitation Contribution : 4.5896 % ||T1||/||T2|| : 4.5594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.264697 | | 1 3 | 3 2 | 82 | | 0.918578 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044188 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048951 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.079637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042847 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= 0.604281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391012 10.639966 2 0.498591 13.567353 3 0.604282 16.443351 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 -458.991776355162187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8314 % Double Excitation Contribution : 4.1686 % ||T1||/||T2|| : 4.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968186 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069998 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.095461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2191 % Double Excitation Contribution : 3.7809 % ||T1||/||T2|| : 5.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925104 | | 1 3 | 3 2 | 82 | | -0.231932 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.043913 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061745 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4104 % Double Excitation Contribution : 4.5896 % ||T1||/||T2|| : 4.5594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.264694 | | 1 3 | 3 2 | 82 | | 0.918579 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044188 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048951 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.079637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042847 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= 0.498591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391109 10.642625 2 0.498701 13.570356 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= 0.498701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391109 10.642624 2 0.498701 13.570353 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 -459.097357095276607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8591 % Double Excitation Contribution : 4.1409 % ||T1||/||T2|| : 4.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968330 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069533 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.094999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2336 % Double Excitation Contribution : 3.7664 % ||T1||/||T2|| : 5.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925198 | | 1 3 | 3 2 | 82 | | -0.231912 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.043689 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061544 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038815 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391205 10.645237 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.204853154121622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8843 % Double Excitation Contribution : 4.1157 % ||T1||/||T2|| : 4.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968459 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069106 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.094578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040574 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.588474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3805468803 10.3552073687 2 0.4583403208 12.4720745682 3 0.5870765437 15.9751653902 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.215511540316072 @@ 3 2 -459.137718099777999 @@ 3 3 -459.008981876917517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8204 % Double Excitation Contribution (+/-): 0.2614 % / 0.9182 % ||T1||/||T2|| : 9.1528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.972716 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035539 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038379 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1605 % Double Excitation Contribution (+/-): 0.1445 % / 0.6949 % ||T1||/||T2|| : 10.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.887995 | | 1 3 | 3 2 | 82 | | -0.345894 | | 1 3 | 5 2 | 84 | | 0.214541 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019486 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7966 % Double Excitation Contribution (+/-): 0.2285 % / 0.9749 % ||T1||/||T2|| : 9.0606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.391905 | | 1 3 | 3 2 | 82 | | 0.888398 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022917 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025697 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.024876 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021940 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= 0.587077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380546 10.355188 2 0.458341 12.472084 3 0.587076 15.975155 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 -459.008982266218482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8204 % Double Excitation Contribution (+/-): 0.2614 % / 0.9182 % ||T1||/||T2|| : 9.1528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.972716 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035539 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038379 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1605 % Double Excitation Contribution (+/-): 0.1445 % / 0.6949 % ||T1||/||T2|| : 10.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.887996 | | 1 3 | 3 2 | 82 | | -0.345894 | | 1 3 | 5 2 | 84 | | 0.214541 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019486 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7966 % Double Excitation Contribution (+/-): 0.2285 % / 0.9749 % ||T1||/||T2|| : 9.0606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.391902 | | 1 3 | 3 2 | 82 | | 0.888399 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022917 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025697 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.024876 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021940 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= 0.458341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380648 10.357958 2 0.458445 12.474924 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= 0.458445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380648 10.357959 2 0.458445 12.474924 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 -459.137613393591664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8301 % Double Excitation Contribution (+/-): 0.2588 % / 0.9111 % ||T1||/||T2|| : 9.1912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.972770 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035265 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038149 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1438 % / 0.6922 % ||T1||/||T2|| : 10.8914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.888043 | | 1 3 | 3 2 | 82 | | -0.345878 | | 1 3 | 5 2 | 84 | | 0.214498 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019395 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018286 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380709 10.359615 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.215349579405654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8352 % Double Excitation Contribution (+/-): 0.2575 % / 0.9073 % ||T1||/||T2|| : 9.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.972801 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035133 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038035 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021585 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.675029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6114991701 16.6397388626 2 0.6140524792 16.7092179364 3 0.6744398610 18.3524421849 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.984559250443056 @@ 4 2 -458.982005941385353 @@ 4 3 -458.921618559550950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6986 % Double Excitation Contribution : 4.3014 % ||T1||/||T2|| : 4.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687140 | | 3 2 | 1 2 | 31 | | 0.687140 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060831 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052458 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060831 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195651 Printed all double excitations greater than 0.041480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9407 % Double Excitation Contribution : 4.0593 % ||T1||/||T2|| : 4.8616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.683535 | | 3 2 | 1 2 | 31 | | 0.683535 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049480 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049480 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049480 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2057 % Double Excitation Contribution : 3.7943 % ||T1||/||T2|| : 5.0354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.685362 | | 3 2 | 2 2 | 32 | | -0.685362 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009691 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009691 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009508 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009508 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.012687 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010237 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.033354 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014803 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009593 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.033354 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009593 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016746 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.017804 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031109 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010136 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019087 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031109 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019087 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.033354 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031109 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009593 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019087 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.012687 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016746 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010237 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.017804 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.033354 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031109 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014803 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010136 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009593 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019087 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.010924 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.016058 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.012561 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.011644 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.010924 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.010924 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.016058 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.016058 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.010924 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.016058 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.012561 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.011644 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.012561 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.012561 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.011644 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.011644 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022352 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022352 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.013507 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007928 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018231 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012893 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008784 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011927 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024031 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011871 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010716 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.018023 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.013517 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.007848 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024031 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.010807 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011871 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022885 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010894 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007907 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018231 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008468 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022352 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024031 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011871 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010716 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.009738 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023382 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017920 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018231 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010193 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.009346 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010158 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.011610 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018231 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010716 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.018023 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.009738 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022352 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.013507 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010716 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.013517 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.007848 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024031 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.010807 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011871 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007928 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018231 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.009346 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010158 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.011610 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018231 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011927 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023382 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017920 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018231 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010193 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022885 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010894 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007907 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012893 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008784 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018231 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.007792 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= 0.674440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611500 16.639753 2 0.614053 16.709229 3 0.674440 18.352455 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.921618090953189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6986 % Double Excitation Contribution : 4.3014 % ||T1||/||T2|| : 4.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687140 | | 3 2 | 1 2 | 31 | | 0.687140 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060831 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052458 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060831 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195651 Printed all double excitations greater than 0.041480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9407 % Double Excitation Contribution : 4.0593 % ||T1||/||T2|| : 4.8616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.683535 | | 3 2 | 1 2 | 31 | | 0.683535 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049480 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049480 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049480 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2057 % Double Excitation Contribution : 3.7943 % ||T1||/||T2|| : 5.0354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.685362 | | 3 2 | 2 2 | 32 | | -0.685362 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009691 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009691 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009508 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009508 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.012687 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010237 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.033354 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014803 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009593 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.033354 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009593 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016746 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.017804 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031109 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010136 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019087 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031109 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019087 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.033354 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031109 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009593 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019087 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.012687 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016746 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010237 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.017804 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.033354 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031109 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014803 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010136 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009593 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019087 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.010924 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.016058 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.012561 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.011644 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.010924 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.010924 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.016058 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.016058 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.010924 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.016058 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.012561 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.011644 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.012561 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.012561 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.011644 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.011644 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022352 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022352 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.013507 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007928 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018231 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012893 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008784 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011927 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024031 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011871 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010716 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.018023 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.013517 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.007848 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024031 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.010807 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011871 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022885 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010894 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007907 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018231 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008468 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022352 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024031 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011871 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010716 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.009738 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023382 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017920 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018231 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010193 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.009346 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010158 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.011610 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018231 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010716 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.018023 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.009738 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022352 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.013507 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010716 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.013517 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.007848 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024031 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.010807 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011871 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007928 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018231 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.009346 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010158 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.011610 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018231 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011927 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023382 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017920 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018231 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010193 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022885 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010894 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007907 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012893 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008784 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018231 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.007792 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= 0.614053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611568 16.641613 2 0.614109 16.710758 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.981949329513270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7126 % Double Excitation Contribution : 4.2874 % ||T1||/||T2|| : 4.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687191 | | 3 2 | 1 2 | 31 | | 0.687191 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060738 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052340 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060738 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9519 % Double Excitation Contribution : 4.0481 % ||T1||/||T2|| : 4.8685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.683577 | | 3 2 | 1 2 | 31 | | 0.683577 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049371 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049371 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049371 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195910 Printed all double excitations greater than 0.040240 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611570 16.641672 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 -458.984488224900701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7126 % Double Excitation Contribution : 4.2874 % ||T1||/||T2|| : 4.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687191 | | 3 2 | 1 2 | 31 | | 0.687191 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060738 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052340 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060738 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041412 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.644763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5942287492 16.1697868023 2 0.6155444401 16.7498162576 3 0.6447109155 17.5434764255 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.001829671406369 @@ 4 2 -458.980513980488354 @@ 4 3 -458.951347505098397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0179 % Double Excitation Contribution (+/-): 0.1674 % / 0.8147 % ||T1||/||T2|| : 10.0412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688289 | | 3 2 | 1 2 | 31 | | 0.688289 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022942 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7433 % Double Excitation Contribution (+/-): 0.1884 % / 1.0683 % ||T1||/||T2|| : 8.8641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.695804 | | 3 2 | 1 2 | 31 | | 0.695804 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028960 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2240 % Double Excitation Contribution (+/-): 0.1190 % / 0.6571 % ||T1||/||T2|| : 11.3076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.687219 | | 3 2 | 2 2 | 32 | | 0.687219 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.005008 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.005008 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005441 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005441 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006737 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007039 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.003570 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004201 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016580 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004739 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.003979 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.005035 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005159 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.003721 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003543 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004609 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.014319 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008854 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004201 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016580 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004609 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.014319 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004739 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008854 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006737 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.003979 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.005035 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007039 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005159 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.003570 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.003721 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003543 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005250 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003567 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004792 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003567 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.006299 | | 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.003653 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.008547 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.005533 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.006299 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004974 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.003653 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.007354 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.008547 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.006421 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.005777 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.004025 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003822 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004792 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.004015 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.006421 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.004571 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.005777 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004059 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003901 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.004025 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003782 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005250 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003822 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006021 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011623 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006805 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003875 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005812 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003955 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009205 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006207 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004386 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005733 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004594 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006393 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005733 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.004276 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004788 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.012422 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003857 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005461 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006122 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008795 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.003610 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005573 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004039 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004480 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.004006 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005569 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004070 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007930 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004648 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.013159 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005714 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005788 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003526 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004638 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003587 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.005157 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005836 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.004006 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005733 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004594 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004648 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006021 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011623 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006805 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003875 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005569 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007930 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006393 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005733 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.004276 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004788 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.012422 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.003857 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005461 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006122 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004070 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003955 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009205 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003526 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004638 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003587 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.005157 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005836 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004386 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.013159 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005714 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005788 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005812 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008795 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005573 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004039 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006207 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.003610 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.003524 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= 0.644711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594229 16.169787 2 0.615544 16.749816 3 0.644711 17.543477 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 -458.951347486938062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0179 % Double Excitation Contribution (+/-): 0.1674 % / 0.8147 % ||T1||/||T2|| : 10.0412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688289 | | 3 2 | 1 2 | 31 | | 0.688289 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022942 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7433 % Double Excitation Contribution (+/-): 0.1884 % / 1.0683 % ||T1||/||T2|| : 8.8641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.695804 | | 3 2 | 1 2 | 31 | | 0.695804 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028960 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2240 % Double Excitation Contribution (+/-): 0.1190 % / 0.6571 % ||T1||/||T2|| : 11.3076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.687219 | | 3 2 | 2 2 | 32 | | 0.687219 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.005008 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.005008 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005441 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005441 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006737 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007039 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.003570 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004201 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016580 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004739 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.003979 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.005035 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005159 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.003721 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003543 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004609 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.014319 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008854 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004201 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016580 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004609 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.014319 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004739 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008854 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006737 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.003979 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.005035 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007039 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005159 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.003570 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.003721 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003543 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005250 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003567 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004792 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003567 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.006299 | | 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.003653 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.008547 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.005533 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.006299 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004974 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.003653 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.007354 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.008547 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.006421 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.005777 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.004025 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003822 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004792 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.004015 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.006421 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.004571 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.005777 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004059 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003901 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.004025 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003782 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005250 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003822 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006021 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011623 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006805 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003875 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005812 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003955 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009205 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006207 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004386 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005733 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004594 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006393 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005733 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.004276 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004788 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.012422 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003857 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005461 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006122 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008795 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.003610 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005573 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004039 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004480 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.004006 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005569 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004070 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007930 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004648 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.013159 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005714 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005788 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003526 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004638 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003587 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.005157 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005836 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.004006 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005733 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004594 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004648 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006021 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011623 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006805 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003875 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005569 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007930 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006393 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005733 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.004276 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004788 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.012422 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.003857 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005461 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006122 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004070 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003955 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009205 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003526 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004638 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003587 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.005157 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005836 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004386 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.013159 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005714 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005788 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005812 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008795 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005573 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004039 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006207 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.003610 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.003524 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= 0.615544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594254 16.170463 2 0.615574 16.750622 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.980484360188825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0191 % Double Excitation Contribution (+/-): 0.1672 % / 0.8137 % ||T1||/||T2|| : 10.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688295 | | 3 2 | 1 2 | 31 | | 0.688295 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022917 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7452 % Double Excitation Contribution (+/-): 0.1881 % / 1.0667 % ||T1||/||T2|| : 8.8708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.695812 | | 3 2 | 1 2 | 31 | | 0.695812 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028937 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022404 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.594254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594256 16.170523 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.001802620936814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0191 % Double Excitation Contribution (+/-): 0.1672 % / 0.8137 % ||T1||/||T2|| : 10.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688295 | | 3 2 | 1 2 | 31 | | 0.688295 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022917 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019808 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.3212239997 Total MP2 energy: -459.5699527443 Total CC2 energy: -459.5707157598 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5864055 | 15.95690 | 128701.123 | 96.01 | | ^1A1 | 2 | 0.6182294 | 16.82288 | 135685.664 | 98.01 | | ^1A1 | 3 | 0.6640125 | 18.06870 | 145733.891 | 97.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5608539 | 15.26161 | 123093.194 | 99.41 | | ^3A1 | 2 | 0.5813363 | 15.81897 | 127588.570 | 99.05 | | ^3A1 | 3 | 0.5985901 | 16.28847 | 131375.343 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3947676 | 10.74217 | 86641.477 | 97.29 | | ^1B1 | 2 | 0.5043134 | 13.72307 | 110683.998 | 97.76 | | ^1B1 | 3 | 0.6115435 | 16.64095 | 134218.292 | 97.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3837060 | 10.44117 | 84213.731 | 99.19 | | ^3B1 | 2 | 0.4618333 | 12.56712 | 101360.686 | 99.46 | | ^3B1 | 3 | 0.5925715 | 16.12469 | 130054.407 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3947676 | 10.74217 | 86641.477 | 97.29 | | ^1B2 | 2 | 0.5043134 | 13.72307 | 110683.998 | 97.76 | | ^1B2 | 3 | 0.6115435 | 16.64095 | 134218.292 | 97.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3837060 | 10.44117 | 84213.731 | 99.19 | | ^3B2 | 2 | 0.4618333 | 12.56712 | 101360.686 | 99.46 | | ^3B2 | 3 | 0.5925715 | 16.12469 | 130054.407 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6182294 | 16.82288 | 135685.676 | 97.59 | | ^1A2 | 2 | 0.6208179 | 16.89331 | 136253.783 | 97.72 | | ^1A2 | 3 | 0.6825533 | 18.57322 | 149803.130 | 97.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5985908 | 16.28848 | 131375.490 | 99.38 | | ^3A2 | 2 | 0.6226388 | 16.94286 | 136653.412 | 99.28 | | ^3A2 | 3 | 0.6489463 | 17.65873 | 142427.241 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.9843102886 2 ^1A1 -458.9524863800 3 ^1A1 -458.9067032875 1 ^3A1 -459.0098618951 2 ^3A1 -458.9893794560 3 ^3A1 -458.9721256489 1 ^1B1 -459.1759481405 2 ^1B1 -459.0664023511 3 ^1B1 -458.9591722172 1 ^3B1 -459.1870097650 2 ^3B1 -459.1088824870 3 ^3B1 -458.9781442745 1 ^1B2 -459.1759481405 2 ^1B2 -459.0664023511 3 ^1B2 -458.9591722172 1 ^3B2 -459.1870097650 2 ^3B2 -459.1088824870 3 ^3B2 -458.9781442745 1 ^1A2 -458.9524863273 2 ^1A2 -458.9498978395 3 ^1A2 -458.8881624700 1 ^3A2 -458.9721249780 2 ^3A2 -458.9480769933 3 ^3A2 -458.9217694963 Total SCF energy: -459.3212239997 Total RSTAR energy: -459.5707157598 Total CCSD energy: -459.5880690693 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5790073 | 15.75559 | 127077.418 | 94.13 | | ^1A1 | 2 | 0.6134040 | 16.69157 | 134626.622 | 96.96 | | ^1A1 | 3 | 0.6565706 | 17.86620 | 144100.600 | 95.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5579777 | 15.18335 | 122461.956 | 99.09 | | ^3A1 | 2 | 0.5758248 | 15.66899 | 126378.940 | 98.77 | | ^3A1 | 3 | 0.5955442 | 16.20558 | 130706.837 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3930128 | 10.69442 | 86256.337 | 96.49 | | ^1B1 | 2 | 0.5000630 | 13.60741 | 109751.151 | 96.64 | | ^1B1 | 3 | 0.6062054 | 16.49569 | 133046.698 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3820973 | 10.39740 | 83860.663 | 99.02 | | ^3B1 | 2 | 0.4589529 | 12.48874 | 100728.525 | 99.26 | | ^3B1 | 3 | 0.5884740 | 16.01319 | 129155.107 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3930128 | 10.69442 | 86256.337 | 96.49 | | ^1B2 | 2 | 0.5000630 | 13.60741 | 109751.151 | 96.64 | | ^1B2 | 3 | 0.6062054 | 16.49569 | 133046.698 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3820973 | 10.39740 | 83860.663 | 99.02 | | ^3B2 | 2 | 0.4589529 | 12.48874 | 100728.525 | 99.26 | | ^3B2 | 3 | 0.5884740 | 16.01319 | 129155.107 | 98.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6134042 | 16.69158 | 134626.654 | 96.31 | | ^1A2 | 2 | 0.6157681 | 16.75590 | 135145.468 | 96.50 | | ^1A2 | 3 | 0.6750285 | 18.36846 | 148151.631 | 96.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5955443 | 16.20558 | 130706.865 | 99.16 | | ^3A2 | 2 | 0.6170289 | 16.79021 | 135422.193 | 98.94 | | ^3A2 | 3 | 0.6447626 | 17.54488 | 141509.024 | 99.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0090617445 2 ^1A1 -458.9746650421 3 ^1A1 -458.9314984208 1 ^3A1 -459.0300913348 2 ^3A1 -459.0122442423 3 ^3A1 -458.9925248959 1 ^1B1 -459.1950562758 2 ^1B1 -459.0880060284 3 ^1B1 -458.9818637020 1 ^3B1 -459.2059717687 2 ^3B1 -459.1291161335 3 ^3B1 -458.9995950981 1 ^1B2 -459.1950562758 2 ^1B2 -459.0880060284 3 ^1B2 -458.9818637020 1 ^3B2 -459.2059717687 2 ^3B2 -459.1291161335 3 ^3B2 -458.9995950981 1 ^1A2 -458.9746648932 2 ^1A2 -458.9723010013 3 ^1A2 -458.9130405654 1 ^3A2 -458.9925247654 2 ^3A2 -458.9710401517 3 ^3A2 -458.9433065066 Total SCF energy: -459.3212239997 Total RSTAR energy: -459.5880690693 Total CC3 energy: -459.5960584206 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5762276 | 15.67995 | 126467.329 | 92.70 | | ^1A1 | 2 | 0.6115719 | 16.64172 | 134224.521 | 96.48 | | ^1A1 | 3 | 0.6543937 | 17.80696 | 143622.810 | 94.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5569152 | 15.15443 | 122228.748 | 98.84 | | ^3A1 | 2 | 0.5744301 | 15.63104 | 126072.827 | 98.53 | | ^3A1 | 3 | 0.5942713 | 16.17095 | 130427.479 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3912053 | 10.64524 | 85859.631 | 95.88 | | ^1B1 | 2 | 0.4987013 | 13.57035 | 109452.289 | 96.23 | | ^1B1 | 3 | 0.6042821 | 16.44335 | 132624.582 | 95.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3807088 | 10.35961 | 83555.932 | 98.84 | | ^3B1 | 2 | 0.4584450 | 12.47492 | 100617.052 | 99.16 | | ^3B1 | 3 | 0.5870762 | 15.97515 | 128848.321 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3912053 | 10.64524 | 85859.631 | 95.88 | | ^1B2 | 2 | 0.4987013 | 13.57035 | 109452.289 | 96.23 | | ^1B2 | 3 | 0.6042821 | 16.44335 | 132624.582 | 95.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3807088 | 10.35961 | 83555.932 | 98.84 | | ^3B2 | 2 | 0.4584450 | 12.47492 | 100617.052 | 99.16 | | ^3B2 | 3 | 0.5870762 | 15.97515 | 128848.321 | 98.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6115702 | 16.64167 | 134224.142 | 95.71 | | ^1A2 | 2 | 0.6141091 | 16.71076 | 134781.365 | 95.95 | | ^1A2 | 3 | 0.6744403 | 18.35245 | 148022.541 | 96.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5942558 | 16.17052 | 130424.071 | 99.02 | | ^3A2 | 2 | 0.6155741 | 16.75062 | 135102.889 | 98.75 | | ^3A2 | 3 | 0.6447109 | 17.54348 | 141497.693 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0198308661 2 ^1A1 -458.9844864966 3 ^1A1 -458.9416647439 1 ^3A1 -459.0391432638 2 ^3A1 -459.0216283511 3 ^3A1 -459.0017870944 1 ^1B1 -459.2048531541 2 ^1B1 -459.0973570953 3 ^1B1 -458.9917763552 1 ^3B1 -459.2153495794 2 ^3B1 -459.1376133936 3 ^3B1 -459.0089822662 1 ^1B2 -459.2048531541 2 ^1B2 -459.0973570953 3 ^1B2 -458.9917763552 1 ^3B2 -459.2153495794 2 ^3B2 -459.1376133936 3 ^3B2 -459.0089822662 1 ^1A2 -458.9844882249 2 ^1A2 -458.9819493295 3 ^1A2 -458.9216180910 1 ^3A2 -459.0018026209 2 ^3A2 -458.9804843602 3 ^3A2 -458.9513474869 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3905.097 989.344 Date and time (Linux) : Thu Jan 16 09:09:37 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 5 minutes 6 seconds Total wall time used in DALTON: 16 minutes 30 seconds Date and time (Linux) : Thu Jan 16 09:09:37 2020 Host name : nazare094.cluster