************************************************************************ *************** 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 08:43:04 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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 0.08684119 Isotope 1 1 : 0.00000000 0.00000000 -3.01315881 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 -3.0131588108 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.636156 0.000000 1.000000 0.000000 IC 2.636156 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 191710.58 MHz ( 6.394777 cm-1) @ Nuclear repulsion energy : 5.483870967742 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.53685859 -3.90630466 -13.03002979 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254777 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884266 -10.684178 -8.072377 -2.420398 -0.672304 -0.320061 -0.222224 -0.179212 -0.021129 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 08:43:04 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.991842454 1.21D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004041 @ MULPOP H 0.09; Cl -0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.052287880 2.44D-01 -6.04D-02 5 2 2 0 Virial theorem: -V/T = 1.999966 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.056409351 7.02D-02 -4.12D-03 5 2 2 0 Virial theorem: -V/T = 2.001099 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.056889541 1.87D-02 -4.80D-04 5 2 2 0 Virial theorem: -V/T = 2.000763 @ MULPOP H 0.20; Cl -0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.056961939 5.00D-03 -7.24D-05 5 2 2 0 Virial theorem: -V/T = 2.000793 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 6 -460.056967239 1.36D-03 -5.30D-06 5 2 2 0 Virial theorem: -V/T = 2.000797 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 7 -460.056967500 1.50D-04 -2.61D-07 5 2 2 0 Virial theorem: -V/T = 2.000800 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.056967504 3.39D-05 -3.69D-09 5 2 2 0 Virial theorem: -V/T = 2.000800 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.056967504 4.61D-06 -1.63D-10 5 2 2 0 Virial theorem: -V/T = 2.000800 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 10 -460.056967504 7.19D-07 -2.16D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.056967503852 7.19D-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 -104.86169212 -10.57981521 -8.04633796 -1.07069403 -0.54857205 0.04009788 0.30746985 0.37035431 0.49789055 0.66565076 0.78888449 1.32046692 1.46458382 1.77925483 1.92506724 2.23380512 2.23941528 2.38260032 2.83627707 3.41727899 4.10619540 4.36112614 4.68886652 4.86085630 5.62162073 2 B1 -8.04464187 -0.46778321 0.43497355 0.56988470 0.95136663 1.73388928 2.25215376 2.39859650 2.41521830 3.74384694 3.97641127 4.35962148 3 B2 -8.04464187 -0.46778321 0.43497355 0.56988470 0.95136663 1.73388928 2.25215376 2.39859650 2.41521830 3.74384694 3.97641127 4.35962148 4 A2 0.66565076 2.23941528 2.38260032 3.41727899 E(LUMO) : 0.04009788 au (symmetry 1) - E(HOMO) : -0.46778321 au (symmetry 3) ------------------------------------------ gap : 0.50788109 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.056967503852 @ Nuclear repulsion: 5.483870967742 @ Electronic energy: -465.540838471594 @ Final gradient norm: 0.000000719278 Date and time (Linux) : Thu Jan 16 08:43:04 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 -0.0001 -0.0005 0.1735 0.5608 0.6320 0.0697 2 H :s -0.0000 -0.0003 0.0004 -0.0269 -0.0031 -0.1974 -1.7530 3 H :s -0.0000 -0.0004 0.0000 -0.0502 -0.0774 0.9140 1.5329 4 H :pz -0.0000 -0.0001 -0.0001 0.0050 0.0060 -0.0123 -0.0062 5 H :pz -0.0000 -0.0003 0.0001 0.0139 0.0345 -0.0105 0.0268 6 H :dxx 0.0000 0.0000 -0.0000 0.0000 -0.0016 0.0101 0.0723 7 H :dyy 0.0000 0.0000 -0.0000 0.0000 -0.0016 0.0101 0.0723 8 H :dzz -0.0000 -0.0001 -0.0000 0.0021 0.0014 0.0096 0.0747 9 Cl :s 1.0000 0.0006 0.0002 -0.0014 0.0014 0.0088 0.0044 10 Cl :s -0.0001 -0.9947 0.0043 -0.0130 0.0039 0.0508 0.0464 11 Cl :s -0.0004 0.0118 -0.0018 0.9386 -0.1813 -0.1249 0.0824 12 Cl :s 0.0000 -0.0046 -0.0011 0.0045 0.0018 0.0654 -0.2113 13 Cl :s 0.0002 0.0023 0.0007 0.0047 -0.1063 -0.7908 0.4228 14 Cl :pz -0.0000 0.0042 1.0063 -0.0004 0.0061 -0.1232 0.0632 15 Cl :pz 0.0001 0.0017 0.0243 -0.0291 -0.7259 0.1328 0.0318 16 Cl :pz 0.0000 0.0000 -0.0084 0.0054 0.0039 0.1790 -0.0939 17 Cl :pz -0.0000 -0.0011 -0.0111 0.0074 0.0376 0.6567 -0.1261 18 Cl :dxx 0.0001 -0.0012 0.0004 0.0012 -0.0070 -0.0011 -0.0188 19 Cl :dyy 0.0001 -0.0012 0.0004 0.0012 -0.0070 -0.0011 -0.0188 20 Cl :dzz 0.0001 -0.0017 0.0001 0.0050 0.0156 0.0244 -0.0692 21 Cl :dxx 0.0000 -0.0022 0.0000 0.0017 -0.0021 0.0548 -0.0936 22 Cl :dyy 0.0000 -0.0022 0.0000 0.0017 -0.0021 0.0548 -0.0936 23 Cl :dzz 0.0000 -0.0016 0.0001 0.0057 0.0310 0.0839 -0.2422 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0013 0.0029 0.0207 -0.0116 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0013 0.0029 0.0207 -0.0116 26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0008 -0.0037 0.0195 -0.0101 Orbital 8 9 10 11 12 13 14 1 H :s 0.0847 0.2542 -0.0000 -0.2432 1.4219 0.6829 -4.7987 2 H :s -0.3615 0.1080 0.0000 1.1109 -0.6216 -0.3488 5.1984 3 H :s 0.6351 -1.6727 0.0000 -0.2625 0.7901 -0.3784 1.3952 4 H :pz -0.0021 0.0313 0.0000 0.0221 -0.1179 -0.0239 -0.0543 5 H :pz -0.0791 -0.1800 0.0000 -0.5175 1.6405 0.3491 0.2347 6 H :dxx 0.0143 -0.0082 -0.0047 -0.0460 0.0723 0.0314 -0.3007 7 H :dyy 0.0143 -0.0082 0.0047 -0.0460 0.0723 0.0314 -0.3007 8 H :dzz 0.0131 0.0013 -0.0000 -0.0418 0.0762 0.0567 -0.3912 9 Cl :s 0.0198 -0.0452 0.0000 0.0035 0.0090 0.2219 -0.0059 10 Cl :s 0.0466 -0.2642 0.0000 0.0072 -0.0255 1.8574 -0.0511 11 Cl :s 0.3614 -0.6691 0.0000 0.0491 -0.3706 4.9965 -0.1708 12 Cl :s 1.3436 -0.8594 -0.0000 0.2975 0.8214 -2.5012 0.2276 13 Cl :s -5.8757 4.9191 -0.0000 -1.1305 -4.0919 4.1451 -0.8574 14 Cl :pz 0.4705 1.1868 0.0000 -0.6687 0.0586 -0.4250 -2.6021 15 Cl :pz 1.9020 4.6582 -0.0000 -2.4454 0.5466 -1.2098 -8.2067 16 Cl :pz -0.6585 -1.6544 -0.0000 0.9500 -0.0416 0.6789 4.0434 17 Cl :pz -1.1759 -3.7812 0.0000 1.5359 0.9339 0.5371 3.9854 18 Cl :dxx 0.2159 -0.1058 -0.0821 0.1003 0.1607 -0.4729 0.0565 19 Cl :dyy 0.2159 -0.1058 0.0821 0.1003 0.1607 -0.4729 0.0565 20 Cl :dzz 0.2119 -0.1510 -0.0000 -0.0691 0.0863 -0.4455 -0.0456 21 Cl :dxx 0.9858 -0.6664 -0.4463 0.4232 0.8875 -1.7343 0.1812 22 Cl :dyy 0.9858 -0.6664 0.4463 0.4232 0.8875 -1.7343 0.1812 23 Cl :dzz 1.0102 -0.7046 0.0000 -0.1552 0.0188 -1.9165 0.0783 24 Cl :fxxz -0.0725 -0.1739 0.0025 0.1145 0.0143 0.0988 0.4275 25 Cl :fyyz -0.0725 -0.1739 -0.0025 0.1145 0.0143 0.0988 0.4275 26 Cl :fzzz -0.0763 -0.1798 -0.0000 0.0918 0.0045 0.0844 0.5376 Orbital 15 1 H :s -4.7450 2 H :s 6.0851 3 H :s 0.9527 4 H :pz -0.0487 5 H :pz 1.2532 6 H :dxx -0.3182 7 H :dyy -0.3182 8 H :dzz -0.3084 9 Cl :s 0.0396 10 Cl :s 0.3290 11 Cl :s 0.8710 12 Cl :s -0.5547 13 Cl :s 0.8954 14 Cl :pz 3.6996 15 Cl :pz 12.0472 16 Cl :pz -5.6164 17 Cl :pz -4.8086 18 Cl :dxx -0.0457 19 Cl :dyy -0.0457 20 Cl :dzz -0.1541 21 Cl :dxx -0.3210 22 Cl :dyy -0.3210 23 Cl :dzz -0.9463 24 Cl :fxxz -0.5989 25 Cl :fyyz -0.5989 26 Cl :fzzz -0.6408 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0020 0.0040 0.0427 -0.0838 0.0197 0.0137 2 H :px 0.0000 -0.0185 -0.0695 -0.5190 1.0257 -0.0436 0.1110 3 H :dxz 0.0000 -0.0028 0.0003 -0.0024 -0.0162 0.0115 0.0759 4 Cl :px 1.0057 0.0100 1.2804 -0.1793 0.1518 3.8584 -0.0206 5 Cl :px 0.0171 -0.9414 5.0390 -0.6372 0.5097 12.1800 -0.0790 6 Cl :px -0.0084 -0.0152 -1.7939 0.2518 -0.2112 -5.9586 0.0313 7 Cl :px -0.0082 -0.0437 -3.3564 0.5516 -0.5705 -5.3750 -0.0003 8 Cl :dxz -0.0005 0.0021 0.0061 0.1342 0.1372 0.0078 -1.1264 9 Cl :dxz 0.0002 0.0083 0.0420 0.6453 0.6664 -0.0122 0.8533 10 Cl :fxxx -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590 11 Cl :fxyy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590 12 Cl :fxzz -0.0012 -0.0053 -0.1990 0.0216 -0.0001 -0.7076 0.2611 Orbital 8 9 10 11 12 1 H :px -0.0439 0.0000 0.8142 -0.9969 0.1054 2 H :px 0.3067 -0.0000 -0.3168 0.8053 -0.0534 3 H :dxz -0.2588 -0.0000 0.7524 0.7059 -0.0019 4 Cl :px 0.1791 0.0000 -0.3324 -0.3837 -2.9885 5 Cl :px 0.6265 0.0000 -1.0298 -1.4400 -12.3637 6 Cl :px -0.2617 -0.0000 0.5347 0.5448 3.7724 7 Cl :px -0.3610 -0.0000 0.4824 0.4349 5.0058 8 Cl :dxz -0.5248 -0.0000 -0.1059 -0.1522 -0.0013 9 Cl :dxz 0.4212 0.0000 0.2086 0.3919 -0.0048 10 Cl :fxxx 0.0969 -0.2041 0.1001 0.1575 1.0667 11 Cl :fxyy 0.0969 0.6124 0.1001 0.1575 1.0667 12 Cl :fxzz -0.5640 -0.0000 -0.1731 -0.1151 1.0639 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0020 0.0040 0.0427 -0.0838 0.0197 0.0137 2 H :py 0.0000 -0.0185 -0.0695 -0.5190 1.0257 -0.0436 0.1110 3 H :dyz 0.0000 -0.0028 0.0003 -0.0024 -0.0162 0.0115 0.0759 4 Cl :py 1.0057 0.0100 1.2804 -0.1793 0.1518 3.8584 -0.0206 5 Cl :py 0.0171 -0.9414 5.0390 -0.6372 0.5097 12.1800 -0.0790 6 Cl :py -0.0084 -0.0152 -1.7939 0.2518 -0.2112 -5.9586 0.0313 7 Cl :py -0.0082 -0.0437 -3.3564 0.5516 -0.5705 -5.3750 -0.0003 8 Cl :dyz -0.0005 0.0021 0.0061 0.1342 0.1372 0.0078 -1.1264 9 Cl :dyz 0.0002 0.0083 0.0420 0.6453 0.6664 -0.0122 0.8533 10 Cl :fxxy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590 11 Cl :fyyy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590 12 Cl :fyzz -0.0012 -0.0053 -0.1990 0.0216 -0.0001 -0.7076 0.2611 Orbital 8 9 10 11 12 1 H :py -0.0439 0.0000 0.8142 -0.9969 0.1054 2 H :py 0.3067 -0.0000 -0.3168 0.8053 -0.0534 3 H :dyz -0.2588 -0.0000 0.7524 0.7059 -0.0019 4 Cl :py 0.1791 0.0000 -0.3324 -0.3837 -2.9885 5 Cl :py 0.6265 0.0000 -1.0298 -1.4400 -12.3637 6 Cl :py -0.2617 -0.0000 0.5347 0.5448 3.7724 7 Cl :py -0.3610 -0.0000 0.4824 0.4349 5.0058 8 Cl :dyz -0.5248 0.0000 -0.1059 -0.1522 -0.0013 9 Cl :dyz 0.4212 -0.0000 0.2086 0.3919 -0.0048 10 Cl :fxxy 0.0969 0.6124 0.1001 0.1575 1.0667 11 Cl :fyyy 0.0969 -0.2041 0.1001 0.1575 1.0667 12 Cl :fyzz -0.5640 0.0000 -0.1731 -0.1151 1.0639 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0094 0.0444 -0.1169 0.9950 2 Cl :dxy 0.1643 -1.2330 -0.0374 0.0849 3 Cl :dxy 0.8927 0.8652 0.0382 -0.1133 4 Cl :fxyz -0.0050 -0.0205 0.9869 0.1673 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 08:43:04 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8617 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5798 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0463 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0446 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0446 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2656072373908387 Iter. 1: Coupled cluster CC2 energy : -460.2655787572989539 Iter. 2: Coupled cluster CC2 energy : -460.2665263220302450 Iter. 3: Coupled cluster CC2 energy : -460.2666527277037858 Iter. 4: Coupled cluster CC2 energy : -460.2666498379224436 Iter. 5: Coupled cluster CC2 energy : -460.2666492611544413 Iter. 6: Coupled cluster CC2 energy : -460.2666497503871597 Iter. 7: Coupled cluster CC2 energy : -460.2666497799782519 Iter. 8: Coupled cluster CC2 energy : -460.2666497725323893 CC2 energy converged to within 0.10D-07 is -460.266649772532 Final 2-norm of the CC vector function: 1.50865840D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0569675039 Total MP2 energy: -460.2656072374 Total CC2 energy: -460.2666497725 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3674070985 9.9976557177 2 0.5983209977 16.2811425487 3 0.5983711204 16.2825064581 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.899242674069910 @@ 1 2 -459.668328774856263 @@ 1 3 -459.668278652106494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0691 % Double Excitation Contribution : 2.9309 % ||T1||/||T2|| : 5.7549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.960318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.061724 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.037166 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.044805 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.036251 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.036251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4453 % Double Excitation Contribution : 2.5547 % ||T1||/||T2|| : 6.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.688437 | | 3 3 | 1 1 | 53 | | -0.687809 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.038659 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.038538 | | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041251 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.031967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6331 % Double Excitation Contribution : 3.3669 % ||T1||/||T2|| : 5.3573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.877537 | | 1 1 | 3 2 | 24 | | -0.260177 | | 2 2 | 2 1 | 44 | | 0.201260 | | 3 3 | 2 1 | 54 | | 0.200826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.038911 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.071734 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.038516 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.040729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036698 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2086625800 5.6779976336 2 0.5475824512 14.9004764659 3 0.5491099337 14.9420413804 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.057987192570977 @@ 1 2 -459.719067321344085 @@ 1 3 -459.717539838796711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5227 % Double Excitation Contribution (+/-): 0.1263 % / 0.3510 % ||T1||/||T2|| : 14.4396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.953287 | | 1 1 | 2 2 | 23 | | -0.235068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015694 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.015982 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.015409 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.015408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2920 % Double Excitation Contribution (+/-): 0.1935 % / 0.5145 % ||T1||/||T2|| : 11.8427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.201563 | | 1 1 | 2 2 | 23 | | 0.762347 | | 2 2 | 1 1 | 43 | | -0.370608 | | 3 3 | 1 1 | 53 | | -0.370580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.017360 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.019910 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.019904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3891 % Double Excitation Contribution (+/-): 0.2215 % / 0.3894 % ||T1||/||T2|| : 12.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.587234 | | 2 2 | 1 1 | 43 | | 0.541229 | | 3 3 | 1 1 | 53 | | 0.541197 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.016389 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.016382 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.019557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015633 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1913340937 5.2064655365 2 0.4806670406 13.0796155189 3 0.5471109491 14.8876462405 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.075315678817390 @@ 2 2 -459.785982731930403 @@ 2 3 -459.719538823467701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5185 % Double Excitation Contribution : 4.4815 % ||T1||/||T2|| : 4.6167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.958860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.123599 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.047981 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.045037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3320 % Double Excitation Contribution : 4.6680 % ||T1||/||T2|| : 4.5191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.941327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.118772 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.054599 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6576 % Double Excitation Contribution : 3.3424 % ||T1||/||T2|| : 5.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.964199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.038457 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.040452 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.068145 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.037227 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048742 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.037227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196629 Printed all double excitations greater than 0.036564 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1709847372 4.6527313787 2 0.4645351073 12.6406432824 3 0.5299745740 14.4213417545 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.095665035306752 @@ 2 2 -459.802114665281124 @@ 2 3 -459.736675198538308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8975 % Double Excitation Contribution (+/-): 0.2084 % / 0.8941 % ||T1||/||T2|| : 9.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.969311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.051338 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.022542 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6113 % Double Excitation Contribution (+/-): 0.4277 % / 0.9610 % ||T1||/||T2|| : 8.4268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.920452 | | 1 2 | 3 1 | 23 | | -0.291248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.045845 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.054207 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.025860 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8987 % Double Excitation Contribution (+/-): 0.3252 % / 0.7762 % ||T1||/||T2|| : 9.4763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.263386 | | 1 2 | 3 1 | 23 | | 0.947318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022976 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.027753 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.025447 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025917 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020989 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1913340937 5.2064655365 2 0.4806670406 13.0796155189 3 0.5471109491 14.8876462405 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.075315678817390 @@ 3 2 -459.785982731930403 @@ 3 3 -459.719538823467701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5185 % Double Excitation Contribution : 4.4815 % ||T1||/||T2|| : 4.6167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.958860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.045037 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.123599 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.047981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3320 % Double Excitation Contribution : 4.6680 % ||T1||/||T2|| : 4.5191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.941327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.054599 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.118772 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6576 % Double Excitation Contribution : 3.3424 % ||T1||/||T2|| : 5.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.964199 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.037227 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.038457 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.040452 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048742 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.068145 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.037227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196629 Printed all double excitations greater than 0.036564 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1709847372 4.6527313787 2 0.4645351073 12.6406432824 3 0.5299745740 14.4213417545 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.095665035306752 @@ 3 2 -459.802114665281124 @@ 3 3 -459.736675198538308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8975 % Double Excitation Contribution (+/-): 0.2084 % / 0.8941 % ||T1||/||T2|| : 9.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025556 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.051338 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.022542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6113 % Double Excitation Contribution (+/-): 0.4277 % / 0.9610 % ||T1||/||T2|| : 8.4268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.920452 | | 1 3 | 3 1 | 27 | | -0.291248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.025860 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.045845 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.054207 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8987 % Double Excitation Contribution (+/-): 0.3252 % / 0.7762 % ||T1||/||T2|| : 9.4763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.263386 | | 1 3 | 3 1 | 27 | | 0.947318 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022976 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.027753 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.025447 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023680 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020989 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5983204959 16.2811288952 2 0.5999627168 16.3258159994 3 0.6536624581 17.7870602908 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.668329276609938 @@ 4 2 -459.666687055700493 @@ 4 3 -459.612987314438556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0386 % Double Excitation Contribution : 2.9614 % ||T1||/||T2|| : 5.7243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686688 | | 3 2 | 1 1 | 9 | | 0.686688 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044463 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.038538 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.037832 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.038538 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.037832 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1528 % Double Excitation Contribution : 2.8472 % ||T1||/||T2|| : 5.8414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.681384 | | 3 2 | 1 1 | 9 | | -0.681384 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.035657 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.038585 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.035657 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.038585 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.035657 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.035657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.033748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2198 % Double Excitation Contribution : 2.7802 % ||T1||/||T2|| : 5.9135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.678126 | | 3 2 | 2 1 | 10 | | 0.678126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009897 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.007231 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009897 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010995 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.007231 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010995 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.008444 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.010100 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.011260 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.031506 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.014187 | | 1 2 3 1 | 8 2 1 1 | 32 2 | 77 | 0.006732 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031506 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006732 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.013099 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.013099 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031506 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006732 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.013099 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.008444 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.011260 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.010100 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.031506 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.014187 | | 3 1 1 2 | 2 16 1 1 | 2 36 | 1577 | 0.006732 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.013099 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.024065 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.008229 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.024065 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.008229 | | 4 1 2 2 | 1 10 1 1 | 21 30 | 1326 | 0.007314 | | 1 1 3 2 | 7 1 1 1 | 31 21 | 931 | -0.007293 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.024065 | | 1 1 3 2 | 2 5 1 1 | 26 25 | 1106 | -0.007314 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.024065 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.008229 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.008229 | | 1 1 3 2 | 7 9 1 1 | 31 29 | 1291 | -0.007293 | | 1 1 3 2 | 1 15 1 1 | 25 35 | 1555 | -0.007293 | | 1 1 3 2 | 18 15 1 1 | 42 35 | 1572 | 0.007293 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.007581 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009615 | | 4 1 1 1 | 1 21 1 1 | 1 21 | 2586 | 0.009068 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.017404 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.009565 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.007581 | | 4 1 1 1 | 1 2 1 2 | 1 23 | 2642 | -0.010868 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.010017 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.011153 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.009796 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.017404 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.007491 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009615 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.024415 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.009346 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.008376 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.007364 | | 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | -0.007411 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.007105 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008008 | | 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | 0.010868 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009615 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.017404 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.007581 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.007589 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.029786 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.016277 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.010918 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.007181 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010868 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.015301 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.009346 | | 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | 0.007470 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.032310 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.014660 | | 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | 0.009891 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.006675 | | 2 1 3 1 | 3 9 1 2 | 21 30 | 2858 | 0.008421 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.010083 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010868 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.007491 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009615 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.007589 | | 4 2 1 2 | 1 1 2 1 | 5 43 | 3206 | -0.009068 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.017404 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.009565 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.007181 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.007581 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.008376 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.007364 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010868 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.032310 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.014660 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.010017 | | 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | -0.009891 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.006675 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.007105 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008008 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.015301 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.009346 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.029786 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.016277 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.010918 | | 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | -0.007470 | | 2 2 3 2 | 5 2 1 1 | 23 44 | 3252 | 0.010868 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.024415 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.009346 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.011153 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.009796 | | 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | 0.007411 | | 2 2 3 2 | 7 10 1 1 | 25 52 | 3478 | -0.008421 | | 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | -0.010868 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.010083 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.006670 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5776378243 15.7183247710 2 0.6020084323 16.3814827482 3 0.6265574556 17.0494956542 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.689011948241955 @@ 4 2 -459.664641340261824 @@ 4 3 -459.640092316923869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1896 % Double Excitation Contribution (+/-): 0.2234 % / 0.5869 % ||T1||/||T2|| : 11.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.685803 | | 3 2 | 1 1 | 9 | | 0.685803 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.018732 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.018732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0624 % Double Excitation Contribution (+/-): 0.2335 % / 0.7041 % ||T1||/||T2|| : 10.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689906 | | 3 2 | 1 1 | 9 | | -0.689906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021460 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.019531 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.019531 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2466 % Double Excitation Contribution (+/-): 0.2060 % / 0.5473 % ||T1||/||T2|| : 11.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.678208 | | 3 2 | 2 1 | 10 | | -0.678208 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004831 | | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.003604 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004831 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005460 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.003604 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005460 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004202 | | 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.003982 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.008822 | | 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | -0.005723 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.009005 | | 1 2 3 1 | 2 2 1 1 | 26 2 | (-) 71 | 0.003720 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.006190 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014731 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006005 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.006190 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014731 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006005 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004202 | | 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.003982 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.008822 | | 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | 0.005723 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.009005 | | 3 1 1 2 | 2 10 1 1 | 2 30 | (-) 1307 | -0.003720 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.005815 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.010910 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.012144 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.003709 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.003982 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004175 | | 4 1 2 2 | 1 10 1 1 | 21 30 | (-) 1326 | -0.003635 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | 0.004352 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | -0.004195 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.012144 | | 1 1 3 2 | 2 5 1 1 | 26 25 | (-) 1106 | 0.003635 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.005815 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004175 | | 1 1 3 2 | 7 9 1 1 | 31 29 | (-) 1291 | 0.003714 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | -0.004195 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (-) 1555 | 0.003714 | | 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | -0.003932 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | 0.004352 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004272 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | 0.004346 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006722 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008650 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | 0.004709 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | -0.003784 | | 4 1 1 1 | 1 2 1 2 | 1 23 | (-) 2642 | -0.005439 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.004600 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | 0.005347 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.003794 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.003594 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.003957 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.006078 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.012068 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | -0.003584 | | 3 1 2 1 | 8 1 1 2 | 16 22 | (-) 2629 | 0.003595 | | 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | -0.003761 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.003957 | | 2 1 3 1 | 1 20 1 1 | 19 20 | (+) 2576 | 0.003577 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.003641 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.017105 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.013676 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007394 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.007601 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005573 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.005122 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.003518 | | 2 1 3 1 | 1 1 1 2 | 19 22 | (-) 2632 | 0.003972 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.007229 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | -0.004161 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.003902 | | 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | 0.003608 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.009474 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.014767 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004572 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006711 | | 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | 0.003550 | | 2 1 3 1 | 3 9 1 2 | 21 30 | (-) 2858 | 0.004110 | | 2 1 3 1 | 2 10 1 2 | 20 31 | (-) 2885 | -0.003771 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.003594 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004272 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.003641 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | 0.004346 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006722 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008650 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | 0.004709 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.003518 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | 0.003784 | | 4 2 1 2 | 2 3 1 1 | 2 45 | (-) 3259 | 0.003595 | | 4 2 1 2 | 1 3 2 1 | 5 45 | (-) 3262 | 0.003972 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.009474 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.014767 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004572 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006711 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.004600 | | 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | 0.003550 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.006078 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.007229 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | -0.004161 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.017105 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.013676 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007394 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.007601 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005573 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005122 | | 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | 0.003608 | | 2 2 3 2 | 5 2 1 1 | 23 44 | (-) 3252 | -0.005439 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.012068 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | -0.003584 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (+) 3308 | -0.003577 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | 0.005347 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.003902 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.003794 | | 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | -0.003761 | | 2 2 3 2 | 7 10 1 1 | 25 52 | (-) 3478 | 0.004110 | | 3 3 2 3 | 6 1 1 1 | 14 53 | (-) 3495 | -0.003771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.003472 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2666497725323893 Iter. 1: Coupled cluster CCSD energy : -460.2816438384490993 Iter. 2: Coupled cluster CCSD energy : -460.2875725973668750 Iter. 3: Coupled cluster CCSD energy : -460.2875230614006341 Iter. 4: Coupled cluster CCSD energy : -460.2875745044372024 Iter. 5: Coupled cluster CCSD energy : -460.2875763500492781 Iter. 6: Coupled cluster CCSD energy : -460.2875769920580638 Iter. 7: Coupled cluster CCSD energy : -460.2875774671984459 Iter. 8: Coupled cluster CCSD energy : -460.2875775164662855 Iter. 9: Coupled cluster CCSD energy : -460.2875774363948267 Iter. 10: Coupled cluster CCSD energy : -460.2875774118700747 Iter. 11: Coupled cluster CCSD energy : -460.2875774093942027 CCSD energy converged to within 0.10D-07 is -460.287577409394 Final 2-norm of the CC vector function: 4.01643407D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0569675039 Total RSTAR energy: -460.2666497725 Total CCSD energy: -460.2875774094 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3652162115 9.9380386519 2 0.5887533378 16.0207932798 3 0.5926552790 16.1269705015 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.922361197856048 @@ 1 2 -459.698824071593890 @@ 1 3 -459.694922130374152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7408 % Double Excitation Contribution : 5.2592 % ||T1||/||T2|| : 4.2443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.944951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.116970 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.046109 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.053755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4767 % Double Excitation Contribution : 18.5233 % ||T1||/||T2|| : 2.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.351423 | | 1 1 | 2 2 | 23 | | 0.731573 | | 1 1 | 3 2 | 24 | | -0.193026 | | 2 2 | 2 1 | 44 | | 0.218637 | | 3 3 | 2 1 | 54 | | 0.218637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.200960 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.213257 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.110166 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.110166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.180529 Printed all double excitations greater than 0.086078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9151 % Double Excitation Contribution : 4.0849 % ||T1||/||T2|| : 4.8457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.683271 | | 3 3 | 1 1 | 53 | | -0.683271 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.046747 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.046747 | | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.049490 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.049490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040422 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2084559928 5.6723761099 2 0.5454887854 14.8435049226 3 0.5470738468 14.8866366375 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.079121416634564 @@ 1 2 -459.742088623962218 @@ 1 3 -459.740503562557308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3348 % Double Excitation Contribution (+/-): 0.1336 % / 0.5316 % ||T1||/||T2|| : 12.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.951948 | | 1 1 | 2 2 | 23 | | -0.236704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018147 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.020049 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018031 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.2136 % / 0.7383 % ||T1||/||T2|| : 10.2007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.466184 | | 2 2 | 1 1 | 43 | | -0.572871 | | 3 3 | 1 1 | 53 | | -0.572862 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.028741 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.028740 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.021793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9807 % Double Excitation Contribution (+/-): 0.2108 % / 0.8084 % ||T1||/||T2|| : 9.8545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.815372 | | 2 2 | 1 1 | 43 | | 0.318097 | | 3 3 | 1 1 | 53 | | 0.318063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.023573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020192 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1837277847 4.9994873395 2 0.4785438497 13.0218405562 3 0.5433669324 14.7857663637 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.103849624694249 @@ 2 2 -459.809033559669103 @@ 2 3 -459.744210477026002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2577 % Double Excitation Contribution : 8.7423 % ||T1||/||T2|| : 3.2309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.934591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.201810 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.073643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191058 Printed all double excitations greater than 0.059135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2545 % Double Excitation Contribution : 6.7455 % ||T1||/||T2|| : 3.7182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.917206 | | 1 2 | 3 1 | 23 | | -0.219051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.058543 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.141951 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.053234 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193137 Printed all double excitations greater than 0.051944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2598 % Double Excitation Contribution : 4.7402 % ||T1||/||T2|| : 4.4829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.199121 | | 1 2 | 3 1 | 23 | | 0.948512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.059393 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079132 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.050800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043544 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1667256614 4.5368360305 2 0.4625677649 12.5871091725 3 0.5274606993 14.3529357456 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.120851747976872 @@ 2 2 -459.825009644543741 @@ 2 3 -459.760116710046759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0483 % Double Excitation Contribution (+/-): 0.1582 % / 1.7935 % ||T1||/||T2|| : 7.0878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.963137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.087657 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.036411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1307 % Double Excitation Contribution (+/-): 0.3468 % / 1.5226 % ||T1||/||T2|| : 7.2454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.899727 | | 1 2 | 3 1 | 23 | | -0.334373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.032169 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.038970 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.070830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198122 Printed all double excitations greater than 0.027345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5074 % Double Excitation Contribution (+/-): 0.2515 % / 1.2411 % ||T1||/||T2|| : 8.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.305656 | | 1 2 | 3 1 | 23 | | 0.928798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.049181 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.025444 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029680 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024435 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1837277847 4.9994873395 2 0.4785438497 13.0218405562 3 0.5433669324 14.7857663637 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.103849624694249 @@ 3 2 -459.809033559669103 @@ 3 3 -459.744210477026002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2577 % Double Excitation Contribution : 8.7423 % ||T1||/||T2|| : 3.2309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.934591 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.201810 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.073643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191058 Printed all double excitations greater than 0.059135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2545 % Double Excitation Contribution : 6.7455 % ||T1||/||T2|| : 3.7182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.917206 | | 1 3 | 3 1 | 27 | | -0.219051 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.058543 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.141951 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.053234 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193137 Printed all double excitations greater than 0.051944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2598 % Double Excitation Contribution : 4.7402 % ||T1||/||T2|| : 4.4829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.199121 | | 1 3 | 3 1 | 27 | | 0.948512 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.059393 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.050800 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043544 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1667256614 4.5368360305 2 0.4625677649 12.5871091725 3 0.5274606993 14.3529357456 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.120851747976872 @@ 3 2 -459.825009644543741 @@ 3 3 -459.760116710046759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0483 % Double Excitation Contribution (+/-): 0.1582 % / 1.7935 % ||T1||/||T2|| : 7.0878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.963137 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.087657 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.036411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1307 % Double Excitation Contribution (+/-): 0.3468 % / 1.5226 % ||T1||/||T2|| : 7.2454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.899727 | | 1 3 | 3 1 | 27 | | -0.334373 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.032169 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.038970 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.070830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198122 Printed all double excitations greater than 0.027345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5074 % Double Excitation Contribution (+/-): 0.2515 % / 1.2411 % ||T1||/||T2|| : 8.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.305656 | | 1 3 | 3 1 | 27 | | 0.928798 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.049181 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.025444 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025589 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024435 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5926553458 16.1269723176 2 0.5938519562 16.1595337437 3 0.6460221470 17.5791568504 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.694922063631736 @@ 4 2 -459.693725453205275 @@ 4 3 -459.641555262385168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2876 % Double Excitation Contribution : 4.7124 % ||T1||/||T2|| : 4.4967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.681032 | | 3 2 | 1 1 | 9 | | 0.681032 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.055157 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.046594 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.043497 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.046594 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.043497 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.055157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5527 % Double Excitation Contribution : 4.4473 % ||T1||/||T2|| : 4.6353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.675936 | | 3 2 | 1 1 | 9 | | -0.675936 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.047838 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.047838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195502 Printed all double excitations greater than 0.042177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2795 % Double Excitation Contribution : 4.7205 % ||T1||/||T2|| : 4.4927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.670362 | | 3 2 | 2 1 | 10 | | 0.670362 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.046639 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.046639 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.046639 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.046639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195222 Printed all double excitations greater than 0.043453 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5737229661 15.6117960599 2 0.5948016148 16.1853752690 3 0.6149449129 16.7335022941 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.713854443321964 @@ 4 2 -459.692775794595093 @@ 4 3 -459.672632496448898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8864 % Double Excitation Contribution (+/-): 0.1985 % / 0.9151 % ||T1||/||T2|| : 9.4234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.685256 | | 3 2 | 1 1 | 9 | | 0.685256 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.024726 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.024726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0981 % Double Excitation Contribution (+/-): 0.2037 % / 1.6982 % ||T1||/||T2|| : 7.1818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689945 | | 3 2 | 1 1 | 9 | | -0.689945 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.067923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9503 % Double Excitation Contribution (+/-): 0.3641 % / 63.6856 % ||T1||/||T2|| : 0.7492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.277185 | | 2 3 | 2 1 | 20 | | 0.318520 | | 3 2 | 1 1 | 9 | | -0.277185 | | 3 2 | 2 1 | 10 | | -0.318520 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.724800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.119917 Printed all double excitations greater than 0.160062 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2875774093942027 Iter. 1: Coupled cluster CC3 energy : -460.2958957438062271 Iter. 2: Coupled cluster CC3 energy : -460.2963218977715769 Iter. 3: Coupled cluster CC3 energy : -460.2965558559747024 Iter. 4: Coupled cluster CC3 energy : -460.2965723463514678 Iter. 5: Coupled cluster CC3 energy : -460.2965684518970306 Iter. 6: Coupled cluster CC3 energy : -460.2965682498705746 Iter. 7: Coupled cluster CC3 energy : -460.2965681135253249 Iter. 8: Coupled cluster CC3 energy : -460.2965679548647131 Iter. 9: Coupled cluster CC3 energy : -460.2965679454455312 CC3 energy converged to within 0.10D-07 is -460.296567945446 Final 2-norm of the CC vector function: 8.25684371D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0569675039 Total RSTAR energy: -460.2875774094 Total CC3 energy: -460.2965679454 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.592655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3604304720 9.8078120542 2 0.5534873084 15.0611558052 3 0.5601010347 15.2411244504 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.936137473460860 @@ 1 2 -459.743080637010848 @@ 1 3 -459.736466910791705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7113 % Double Excitation Contribution : 6.2887 % ||T1||/||T2|| : 3.8602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.136903 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.053310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193609 Printed all double excitations greater than 0.050155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0398 % Double Excitation Contribution : 57.9602 % ||T1||/||T2|| : 0.8517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.525173 | | 1 1 | 1 2 | 22 | | 0.130530 | | 1 1 | 2 2 | 23 | | 0.227072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.334403 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.222600 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.338826 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.338826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8575 Printed all single excitations greater than 0.129676 Printed all double excitations greater than 0.152263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9449 % Double Excitation Contribution : 96.0551 % ||T1||/||T2|| : 0.2027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.122950 | | 2 2 | 2 1 | 44 | | 0.064938 | | 3 3 | 1 1 | 53 | | 0.122950 | | 3 3 | 2 1 | 54 | | -0.064938 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.607622 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.607622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8815 Printed all single excitations greater than 0.039723 Printed all double excitations greater than 0.196015 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= 0.560101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360538 9.810731 2 0.554334 15.084201 3 0.561796 15.287239 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= 0.561796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360533 9.810607 2 0.554304 15.083377 3 0.561712 15.284964 Converged root to diff. 0.000084 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.734855828023171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7255 % Double Excitation Contribution : 6.2745 % ||T1||/||T2|| : 3.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.136649 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.053330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193624 Printed all double excitations greater than 0.050098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.5113 % Double Excitation Contribution : 57.4887 % ||T1||/||T2|| : 0.8599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.527357 | | 1 1 | 1 2 | 22 | | 0.130443 | | 1 1 | 2 2 | 23 | | 0.230283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.333781 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.223356 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.335577 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.335577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8571 Printed all single excitations greater than 0.130401 Printed all double excitations greater than 0.151643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3324 % Double Excitation Contribution : 95.6676 % ||T1||/||T2|| : 0.2128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.130392 | | 2 2 | 2 1 | 44 | | 0.065240 | | 3 3 | 1 1 | 53 | | 0.130392 | | 3 3 | 2 1 | 54 | | -0.065240 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.605716 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.605716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8811 Printed all single excitations greater than 0.041629 Printed all double excitations greater than 0.195620 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= 0.554304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360554 9.811164 2 0.554481 15.088199 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= 0.554481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360553 9.811151 2 0.554478 15.088114 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.742089947094314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7268 % Double Excitation Contribution : 6.2732 % ||T1||/||T2|| : 3.8653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.136622 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.053335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193625 Printed all double excitations greater than 0.050093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.5885 % Double Excitation Contribution : 57.4115 % ||T1||/||T2|| : 0.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.527787 | | 1 1 | 2 2 | 23 | | 0.230620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.333729 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.223470 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.335011 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.335011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8471 Printed all single excitations greater than 0.130520 Printed all double excitations greater than 0.151541 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361144 9.827239 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361143 9.827203 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.935424886950784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8095 % Double Excitation Contribution : 6.1905 % ||T1||/||T2|| : 3.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.135059 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.053451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.193711 Printed all double excitations greater than 0.049761 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.547074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2093452622 5.6965743615 2 0.5443741685 14.8131746542 3 0.5456408013 14.8476414848 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.087222683275172 @@ 1 2 -459.752193776902118 @@ 1 3 -459.750927144146090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2455 % Double Excitation Contribution (+/-): 0.1517 % / 0.6028 % ||T1||/||T2|| : 11.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.952031 | | 1 1 | 2 2 | 23 | | -0.235665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020453 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.021896 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019540 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8149 % Double Excitation Contribution (+/-): 0.2362 % / 0.9490 % ||T1||/||T2|| : 9.1313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.594158 | | 2 2 | 1 1 | 43 | | -0.500625 | | 3 3 | 1 1 | 53 | | -0.500624 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.033106 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.033106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7120 % Double Excitation Contribution (+/-): 0.2694 % / 1.0186 % ||T1||/||T2|| : 8.7544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.241782 | | 1 1 | 2 2 | 23 | | 0.740093 | | 2 2 | 1 1 | 43 | | 0.390560 | | 3 3 | 1 1 | 53 | | 0.390546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.023498 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022698 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= 0.545641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209345 5.696578 2 0.544374 14.813166 3 0.545641 14.847647 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 -459.750926939598173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2455 % Double Excitation Contribution (+/-): 0.1517 % / 0.6028 % ||T1||/||T2|| : 11.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.952031 | | 1 1 | 2 2 | 23 | | -0.235665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020453 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.021896 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019540 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8150 % Double Excitation Contribution (+/-): 0.2362 % / 0.9488 % ||T1||/||T2|| : 9.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.593838 | | 2 2 | 1 1 | 43 | | -0.500841 | | 3 3 | 1 1 | 53 | | -0.500840 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.033110 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.033110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7119 % Double Excitation Contribution (+/-): 0.2694 % / 1.0187 % ||T1||/||T2|| : 8.7541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.241772 | | 1 1 | 2 2 | 23 | | 0.740399 | | 2 2 | 1 1 | 43 | | 0.390226 | | 3 3 | 1 1 | 53 | | 0.390212 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.023500 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022699 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= 0.544374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209346 5.696581 2 0.544374 14.813160 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.752194303530246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2455 % Double Excitation Contribution (+/-): 0.1517 % / 0.6028 % ||T1||/||T2|| : 11.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.952031 | | 1 1 | 2 2 | 23 | | -0.235666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020453 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.021896 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019540 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8150 % Double Excitation Contribution (+/-): 0.2362 % / 0.9488 % ||T1||/||T2|| : 9.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.593838 | | 2 2 | 1 1 | 43 | | -0.500841 | | 3 3 | 1 1 | 53 | | -0.500840 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.033110 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.033110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021772 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209587 5.703151 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209587 5.703150 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.086981016967002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2560 % Double Excitation Contribution (+/-): 0.1495 % / 0.5945 % ||T1||/||T2|| : 11.5504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.952033 | | 1 1 | 2 2 | 23 | | -0.235778 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020128 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.021679 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019389 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017251 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.543367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1768074803 4.8111762766 2 0.4745103895 12.9120845191 3 0.5403415479 14.7034414644 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.119760465182196 @@ 2 2 -459.822057555991194 @@ 2 3 -459.756226397550336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7759 % Double Excitation Contribution : 11.2241 % ||T1||/||T2|| : 2.8124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.920738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.241133 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.083278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.188442 Printed all double excitations greater than 0.067005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9574 % Double Excitation Contribution : 9.0426 % ||T1||/||T2|| : 3.1716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.905550 | | 1 2 | 3 1 | 23 | | -0.209191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.065776 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.180707 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061296 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.060142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9762 % Double Excitation Contribution : 7.0238 % ||T1||/||T2|| : 3.6383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.201371 | | 1 2 | 3 1 | 23 | | 0.936052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.139945 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.085857 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192848 Printed all double excitations greater than 0.053005 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= 0.540342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176818 4.811455 2 0.474509 12.912051 3 0.540347 14.703599 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.756220620061754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7764 % Double Excitation Contribution : 11.2236 % ||T1||/||T2|| : 2.8124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.920744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.241123 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.083274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.188442 Printed all double excitations greater than 0.067003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9573 % Double Excitation Contribution : 9.0427 % ||T1||/||T2|| : 3.1715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.905557 | | 1 2 | 3 1 | 23 | | -0.209178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.065780 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.180705 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061296 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.060142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9783 % Double Excitation Contribution : 7.0217 % ||T1||/||T2|| : 3.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.201366 | | 1 2 | 3 1 | 23 | | 0.936065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.139912 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.085845 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192851 Printed all double excitations greater than 0.052997 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= 0.474509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177057 4.817964 2 0.474606 12.914698 Converged root to diff. -0.000097 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.821961523989955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8614 % Double Excitation Contribution : 11.1386 % ||T1||/||T2|| : 2.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.921233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.239798 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.083008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188533 Printed all double excitations greater than 0.066749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0423 % Double Excitation Contribution : 8.9577 % ||T1||/||T2|| : 3.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.906075 | | 1 2 | 3 1 | 23 | | -0.209237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.065702 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.179192 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061081 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059859 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178032 4.844500 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178029 4.844428 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.118538478187020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1695 % Double Excitation Contribution : 10.8305 % ||T1||/||T2|| : 2.8693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.922999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.234977 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.082016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.188859 Printed all double excitations greater than 0.065820 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.527461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1619339833 4.4064478369 2 0.4592000493 12.4954689714 3 0.5215174124 14.1912106810 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.134633962121541 @@ 2 2 -459.837367896119360 @@ 2 3 -459.775050533044009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4953 % Double Excitation Contribution (+/-): 0.1885 % / 2.3162 % ||T1||/||T2|| : 6.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.959623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.105823 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.041275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1284 % Double Excitation Contribution (+/-): 0.5608 % / 2.3108 % ||T1||/||T2|| : 5.8158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.894627 | | 1 2 | 3 1 | 23 | | -0.330360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.056249 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.055144 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.092851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3405 % Double Excitation Contribution (+/-): 0.2915 % / 9.3680 % ||T1||/||T2|| : 3.0582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.364386 | | 1 2 | 3 1 | 23 | | 0.841966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.276689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.190095 Printed all double excitations greater than 0.062160 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= 0.521517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161940 4.406618 2 0.459188 12.495136 3 0.521557 14.192276 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.775011379125488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4962 % Double Excitation Contribution (+/-): 0.1885 % / 2.3153 % ||T1||/||T2|| : 6.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.959631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.105781 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.041269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1286 % Double Excitation Contribution (+/-): 0.5607 % / 2.3107 % ||T1||/||T2|| : 5.8160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.894660 | | 1 2 | 3 1 | 23 | | -0.330283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.056264 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.055138 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.092842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3493 % Double Excitation Contribution (+/-): 0.2913 % / 9.3593 % ||T1||/||T2|| : 3.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.364347 | | 1 2 | 3 1 | 23 | | 0.842044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.276543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.190105 Printed all double excitations greater than 0.062131 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= 0.459188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162119 4.411480 2 0.459290 12.497929 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= 0.459290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162119 4.411480 2 0.459291 12.497936 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 -459.837277230572568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5152 % Double Excitation Contribution (+/-): 0.1874 % / 2.2973 % ||T1||/||T2|| : 6.2646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.959767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.105171 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.041141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197500 Printed all double excitations greater than 0.031526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1738 % Double Excitation Contribution (+/-): 0.5505 % / 2.2758 % ||T1||/||T2|| : 5.8637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.895005 | | 1 2 | 3 1 | 23 | | -0.330227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.055229 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.054425 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.091988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033623 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162857 4.431569 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162857 4.431563 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.133711008916180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5870 % Double Excitation Contribution (+/-): 0.1836 % / 2.2294 % ||T1||/||T2|| : 6.3595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.960268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.102836 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.040626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197572 Printed all double excitations greater than 0.031067 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.543367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1768074803 4.8111762766 2 0.4745103895 12.9120845191 3 0.5403415479 14.7034414644 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.119760465182196 @@ 3 2 -459.822057555991194 @@ 3 3 -459.756226397550392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7759 % Double Excitation Contribution : 11.2241 % ||T1||/||T2|| : 2.8124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.920738 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.241133 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.083278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.188442 Printed all double excitations greater than 0.067005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9574 % Double Excitation Contribution : 9.0426 % ||T1||/||T2|| : 3.1716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.905550 | | 1 3 | 3 1 | 27 | | -0.209191 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.065776 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.180707 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061296 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.060142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9762 % Double Excitation Contribution : 7.0238 % ||T1||/||T2|| : 3.6383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.201371 | | 1 3 | 3 1 | 27 | | 0.936052 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.139945 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057153 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.085857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192848 Printed all double excitations greater than 0.053005 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= 0.540342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176818 4.811455 2 0.474509 12.912051 3 0.540347 14.703599 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.756220620061754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7764 % Double Excitation Contribution : 11.2236 % ||T1||/||T2|| : 2.8124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.920744 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.241123 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.083274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.188442 Printed all double excitations greater than 0.067003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9573 % Double Excitation Contribution : 9.0427 % ||T1||/||T2|| : 3.1715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.905557 | | 1 3 | 3 1 | 27 | | -0.209178 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.065780 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.180705 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061296 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.060142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9783 % Double Excitation Contribution : 7.0217 % ||T1||/||T2|| : 3.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.201366 | | 1 3 | 3 1 | 27 | | 0.936065 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.139912 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057143 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.085845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192851 Printed all double excitations greater than 0.052997 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= 0.474509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177057 4.817964 2 0.474606 12.914698 Converged root to diff. -0.000097 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.821961523989955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8614 % Double Excitation Contribution : 11.1386 % ||T1||/||T2|| : 2.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.921233 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.239798 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.083008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188533 Printed all double excitations greater than 0.066749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0423 % Double Excitation Contribution : 8.9577 % ||T1||/||T2|| : 3.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.906075 | | 1 3 | 3 1 | 27 | | -0.209237 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.065702 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.179192 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061081 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059859 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178032 4.844500 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178029 4.844428 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.118538478187020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1695 % Double Excitation Contribution : 10.8305 % ||T1||/||T2|| : 2.8693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.922999 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.234977 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.082016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.188859 Printed all double excitations greater than 0.065820 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.527461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1619339833 4.4064478369 2 0.4592000493 12.4954689714 3 0.5215174124 14.1912106810 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.134633962121541 @@ 3 2 -459.837367896119360 @@ 3 3 -459.775050533044009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4953 % Double Excitation Contribution (+/-): 0.1885 % / 2.3162 % ||T1||/||T2|| : 6.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.959623 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.105823 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.041275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1284 % Double Excitation Contribution (+/-): 0.5608 % / 2.3108 % ||T1||/||T2|| : 5.8158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.894627 | | 1 3 | 3 1 | 27 | | -0.330360 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.056249 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.055144 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.092851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3405 % Double Excitation Contribution (+/-): 0.2915 % / 9.3680 % ||T1||/||T2|| : 3.0582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.364386 | | 1 3 | 3 1 | 27 | | 0.841966 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.276689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.190095 Printed all double excitations greater than 0.062160 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= 0.521517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161940 4.406618 2 0.459188 12.495136 3 0.521557 14.192276 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.775011379125488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4962 % Double Excitation Contribution (+/-): 0.1885 % / 2.3153 % ||T1||/||T2|| : 6.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.959631 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.105781 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.041269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1286 % Double Excitation Contribution (+/-): 0.5607 % / 2.3107 % ||T1||/||T2|| : 5.8160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.894660 | | 1 3 | 3 1 | 27 | | -0.330283 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.056264 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.055138 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.092842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3493 % Double Excitation Contribution (+/-): 0.2913 % / 9.3593 % ||T1||/||T2|| : 3.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.364347 | | 1 3 | 3 1 | 27 | | 0.842044 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.276543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.190105 Printed all double excitations greater than 0.062131 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= 0.459188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162119 4.411480 2 0.459290 12.497929 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= 0.459290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162119 4.411480 2 0.459291 12.497936 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 -459.837277230572568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5152 % Double Excitation Contribution (+/-): 0.1874 % / 2.2973 % ||T1||/||T2|| : 6.2646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.959767 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.105171 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.041141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197500 Printed all double excitations greater than 0.031526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1738 % Double Excitation Contribution (+/-): 0.5505 % / 2.2758 % ||T1||/||T2|| : 5.8637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.895005 | | 1 3 | 3 1 | 27 | | -0.330227 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.055229 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.054425 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.091988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033623 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162857 4.431569 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162857 4.431563 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.133711008916180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5870 % Double Excitation Contribution (+/-): 0.1836 % / 2.2294 % ||T1||/||T2|| : 6.3595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.960268 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.102836 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.040626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197572 Printed all double excitations greater than 0.031067 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.646022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5571729794 15.1614480150 2 0.5912627848 16.0890788052 3 0.5919054152 16.1065656702 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.739394966002124 @@ 4 2 -459.705305160684361 @@ 4 3 -459.704662530200494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9381 % Double Excitation Contribution : 98.0619 % ||T1||/||T2|| : 0.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.084367 | | 2 3 | 2 1 | 20 | | 0.048587 | | 3 2 | 1 1 | 9 | | -0.084367 | | 3 2 | 2 1 | 10 | | 0.048587 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.922967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.027843 Printed all double excitations greater than 0.198052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5541 % Double Excitation Contribution : 6.4459 % ||T1||/||T2|| : 3.8097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.672714 | | 3 2 | 1 1 | 9 | | 0.672714 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.094228 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057790 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.059674 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.059674 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.193447 Printed all double excitations greater than 0.050777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6055 % Double Excitation Contribution : 5.3945 % ||T1||/||T2|| : 4.1878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.672833 | | 3 2 | 1 1 | 9 | | -0.672833 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.059267 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.059267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.194531 Printed all double excitations greater than 0.046452 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= 0.591905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560140 15.242186 2 0.591360 16.091724 3 0.591950 16.107782 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.704617845694884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2681 % Double Excitation Contribution : 97.7319 % ||T1||/||T2|| : 0.1523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.093264 | | 2 3 | 2 1 | 20 | | 0.049169 | | 3 2 | 1 1 | 9 | | -0.093264 | | 3 2 | 2 1 | 10 | | 0.049169 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.920380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.030120 Printed all double excitations greater than 0.197719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4067 % Double Excitation Contribution : 6.5933 % ||T1||/||T2|| : 3.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.672035 | | 3 2 | 1 1 | 9 | | 0.672035 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.102387 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057610 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.059401 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.059401 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193294 Printed all double excitations greater than 0.051355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6295 % Double Excitation Contribution : 5.3705 % ||T1||/||T2|| : 4.1976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.672919 | | 3 2 | 1 1 | 9 | | -0.672919 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.058951 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.058951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194555 Printed all double excitations greater than 0.046349 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= 0.591360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560169 15.242974 2 0.591361 16.091744 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.705207229647385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2712 % Double Excitation Contribution : 97.7288 % ||T1||/||T2|| : 0.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.093357 | | 2 3 | 2 1 | 20 | | 0.049153 | | 3 2 | 1 1 | 9 | | -0.093357 | | 3 2 | 2 1 | 10 | | 0.049153 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.920364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.030141 Printed all double excitations greater than 0.197716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4048 % Double Excitation Contribution : 6.5952 % ||T1||/||T2|| : 3.7633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.672027 | | 3 2 | 1 1 | 9 | | 0.672027 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.102475 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057609 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.059401 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.059401 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193292 Printed all double excitations greater than 0.051362 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561792 15.287135 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561709 15.284879 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.734858949781426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4925 % Double Excitation Contribution : 97.5075 % ||T1||/||T2|| : 0.1599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.098899 | | 2 3 | 2 1 | 20 | | 0.049494 | | 3 2 | 1 1 | 9 | | -0.098899 | | 3 2 | 2 1 | 10 | | 0.049494 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.918729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.031576 Printed all double excitations greater than 0.197492 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.614945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5072564387 13.8031498469 2 0.5722043633 15.5704727766 3 0.5941882037 16.1686835039 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.789311506726904 @@ 4 2 -459.724363582136846 @@ 4 3 -459.702379741744551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8091 % Double Excitation Contribution (+/-): 0.2920 % / 97.8989 % ||T1||/||T2|| : 0.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.069642 | | 2 3 | 2 1 | 20 | | 0.061069 | | 3 2 | 1 1 | 9 | | 0.069642 | | 3 2 | 2 1 | 10 | | -0.061069 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.923545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.026900 Printed all double excitations greater than 0.198183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6327 % Double Excitation Contribution (+/-): 0.2462 % / 1.1211 % ||T1||/||T2|| : 8.4933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.685388 | | 3 2 | 1 1 | 9 | | 0.685388 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.030309 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.030309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3115 % Double Excitation Contribution (+/-): 0.2797 % / 1.4087 % ||T1||/||T2|| : 7.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687410 | | 3 2 | 1 1 | 9 | | -0.687410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028208 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.030800 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.030800 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025988 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= 0.594188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508430 13.835096 2 0.572218 15.570835 3 0.594210 16.169266 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.702358329031881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8584 % Double Excitation Contribution (+/-): 0.2932 % / 97.8484 % ||T1||/||T2|| : 0.1376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.071076 | | 2 3 | 2 1 | 20 | | 0.061406 | | 3 2 | 1 1 | 9 | | 0.071076 | | 3 2 | 2 1 | 10 | | -0.061406 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.922938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.027265 Printed all double excitations greater than 0.198133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6346 % Double Excitation Contribution (+/-): 0.2457 % / 1.1196 % ||T1||/||T2|| : 8.4995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.685394 | | 3 2 | 1 1 | 9 | | 0.685394 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.030272 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.030272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3134 % Double Excitation Contribution (+/-): 0.2792 % / 1.4074 % ||T1||/||T2|| : 7.6348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687406 | | 3 2 | 1 1 | 9 | | -0.687406 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028180 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.030762 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.030762 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025974 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= 0.572218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509644 13.868105 2 0.572238 15.571385 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.724330056359008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9147 % Double Excitation Contribution (+/-): 0.2942 % / 97.7910 % ||T1||/||T2|| : 0.1397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.072491 | | 2 3 | 2 1 | 20 | | 0.062008 | | 3 2 | 1 1 | 9 | | 0.072491 | | 3 2 | 2 1 | 10 | | -0.062008 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.922306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.027675 Printed all double excitations greater than 0.198076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6374 % Double Excitation Contribution (+/-): 0.2451 % / 1.1175 % ||T1||/||T2|| : 8.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.685402 | | 3 2 | 1 1 | 9 | | 0.685402 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.030211 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.030211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023346 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512933 13.957608 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512767 13.953091 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512775 13.953315 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.783793021141207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0751 % Double Excitation Contribution (+/-): 0.2970 % / 97.6280 % ||T1||/||T2|| : 0.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.076822 | | 2 3 | 2 1 | 20 | | 0.063150 | | 3 2 | 1 1 | 9 | | 0.076822 | | 3 2 | 2 1 | 10 | | -0.063150 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.920593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.028810 Printed all double excitations greater than 0.197914 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0569675039 Total MP2 energy: -460.2656072374 Total CC2 energy: -460.2666497725 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3674071 | 9.99766 | 80636.537 | 97.07 | | ^1A1 | 2 | 0.5983210 | 16.28114 | 131316.279 | 97.45 | | ^1A1 | 3 | 0.5983711 | 16.28251 | 131327.280 | 96.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2086626 | 5.67800 | 45796.142 | 99.52 | | ^3A1 | 2 | 0.5475825 | 14.90048 | 120180.456 | 99.29 | | ^3A1 | 3 | 0.5491099 | 14.94204 | 120515.699 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1913341 | 5.20647 | 41992.979 | 95.52 | | ^1B1 | 2 | 0.4806670 | 13.07962 | 105494.221 | 95.33 | | ^1B1 | 3 | 0.5471109 | 14.88765 | 120076.973 | 96.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1709847 | 4.65273 | 37526.812 | 98.90 | | ^3B1 | 2 | 0.4645351 | 12.64064 | 101953.670 | 98.61 | | ^3B1 | 3 | 0.5299746 | 14.42134 | 116315.973 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1913341 | 5.20647 | 41992.979 | 95.52 | | ^1B2 | 2 | 0.4806670 | 13.07962 | 105494.221 | 95.33 | | ^1B2 | 3 | 0.5471109 | 14.88765 | 120076.973 | 96.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1709847 | 4.65273 | 37526.812 | 98.90 | | ^3B2 | 2 | 0.4645351 | 12.64064 | 101953.670 | 98.61 | | ^3B2 | 3 | 0.5299746 | 14.42134 | 116315.973 | 98.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5983205 | 16.28113 | 131316.169 | 97.04 | | ^1A2 | 2 | 0.5999627 | 16.32582 | 131676.595 | 97.15 | | ^1A2 | 3 | 0.6536625 | 17.78706 | 143462.326 | 97.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5776378 | 15.71832 | 126776.847 | 99.19 | | ^3A2 | 2 | 0.6020084 | 16.38148 | 132125.578 | 99.06 | | ^3A2 | 3 | 0.6265575 | 17.04950 | 137513.465 | 99.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8992426741 2 ^1A1 -459.6683287749 3 ^1A1 -459.6682786521 1 ^3A1 -460.0579871926 2 ^3A1 -459.7190673213 3 ^3A1 -459.7175398388 1 ^1B1 -460.0753156788 2 ^1B1 -459.7859827319 3 ^1B1 -459.7195388235 1 ^3B1 -460.0956650353 2 ^3B1 -459.8021146653 3 ^3B1 -459.7366751985 1 ^1B2 -460.0753156788 2 ^1B2 -459.7859827319 3 ^1B2 -459.7195388235 1 ^3B2 -460.0956650353 2 ^3B2 -459.8021146653 3 ^3B2 -459.7366751985 1 ^1A2 -459.6683292766 2 ^1A2 -459.6666870557 3 ^1A2 -459.6129873144 1 ^3A2 -459.6890119482 2 ^3A2 -459.6646413403 3 ^3A2 -459.6400923169 Total SCF energy: -460.0569675039 Total RSTAR energy: -460.2666497725 Total CCSD energy: -460.2875774094 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3652162 | 9.93804 | 80155.693 | 94.74 | | ^1A1 | 2 | 0.5887533 | 16.02079 | 129216.421 | 81.48 | | ^1A1 | 3 | 0.5926553 | 16.12697 | 130072.798 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2084560 | 5.67238 | 45750.802 | 99.33 | | ^3A1 | 2 | 0.5454888 | 14.84350 | 119720.949 | 99.05 | | ^3A1 | 3 | 0.5470738 | 14.88664 | 120068.830 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1837278 | 4.99949 | 40323.587 | 91.26 | | ^1B1 | 2 | 0.4785438 | 13.02184 | 105028.234 | 93.25 | | ^1B1 | 3 | 0.5433669 | 14.78577 | 119255.256 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1667257 | 4.53684 | 36592.053 | 98.05 | | ^3B1 | 2 | 0.4625678 | 12.58711 | 101521.889 | 98.13 | | ^3B1 | 3 | 0.5274607 | 14.35294 | 115764.241 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1837278 | 4.99949 | 40323.587 | 91.26 | | ^1B2 | 2 | 0.4785438 | 13.02184 | 105028.234 | 93.25 | | ^1B2 | 3 | 0.5433669 | 14.78577 | 119255.256 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1667257 | 4.53684 | 36592.053 | 98.05 | | ^3B2 | 2 | 0.4625678 | 12.58711 | 101521.889 | 98.13 | | ^3B2 | 3 | 0.5274607 | 14.35294 | 115764.241 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5926553 | 16.12697 | 130072.812 | 95.29 | | ^1A2 | 2 | 0.5938520 | 16.15953 | 130335.438 | 95.55 | | ^1A2 | 3 | 0.6460221 | 17.57916 | 141785.471 | 95.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5737230 | 15.61180 | 125917.635 | 98.89 | | ^3A2 | 2 | 0.5948016 | 16.18538 | 130543.864 | 98.10 | | ^3A2 | 3 | 0.6149449 | 16.73350 | 134964.807 | 35.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9223611979 2 ^1A1 -459.6988240716 3 ^1A1 -459.6949221304 1 ^3A1 -460.0791214166 2 ^3A1 -459.7420886240 3 ^3A1 -459.7405035626 1 ^1B1 -460.1038496247 2 ^1B1 -459.8090335597 3 ^1B1 -459.7442104770 1 ^3B1 -460.1208517480 2 ^3B1 -459.8250096445 3 ^3B1 -459.7601167100 1 ^1B2 -460.1038496247 2 ^1B2 -459.8090335597 3 ^1B2 -459.7442104770 1 ^3B2 -460.1208517480 2 ^3B2 -459.8250096445 3 ^3B2 -459.7601167100 1 ^1A2 -459.6949220636 2 ^1A2 -459.6937254532 3 ^1A2 -459.6415552624 1 ^3A2 -459.7138544433 2 ^3A2 -459.6927757946 3 ^3A2 -459.6726324964 Total SCF energy: -460.0569675039 Total RSTAR energy: -460.2875774094 Total CC3 energy: -460.2965679454 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3611431 | 9.82720 | 79261.739 | 93.81 | | ^1A1 | 2 | 0.5544780 | 15.08811 | 121693.853 | 42.59 | | ^1A1 | 3 | 0.5617121 | 15.28496 | 123281.559 | 4.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2095869 | 5.70315 | 45999.013 | 99.26 | | ^3A1 | 2 | 0.5443736 | 14.81316 | 119476.203 | 98.81 | | ^3A1 | 3 | 0.5456410 | 14.84765 | 119754.358 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1780295 | 4.84443 | 39072.951 | 89.17 | | ^1B1 | 2 | 0.4746064 | 12.91470 | 104164.068 | 91.04 | | ^1B1 | 3 | 0.5403473 | 14.70360 | 118592.529 | 92.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1628569 | 4.43156 | 35742.966 | 97.59 | | ^3B1 | 2 | 0.4592907 | 12.49794 | 100802.659 | 97.17 | | ^3B1 | 3 | 0.5215566 | 14.19228 | 114468.434 | 90.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1780295 | 4.84443 | 39072.951 | 89.17 | | ^1B2 | 2 | 0.4746064 | 12.91470 | 104164.068 | 91.04 | | ^1B2 | 3 | 0.5403473 | 14.70360 | 118592.529 | 92.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1628569 | 4.43156 | 35742.966 | 97.59 | | ^3B2 | 2 | 0.4592907 | 12.49794 | 100802.659 | 97.17 | | ^3B2 | 3 | 0.5215566 | 14.19228 | 114468.434 | 90.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5617090 | 15.28488 | 123280.874 | 2.49 | | ^1A2 | 2 | 0.5913607 | 16.09174 | 129788.674 | 93.40 | | ^1A2 | 3 | 0.5919501 | 16.10778 | 129918.029 | 94.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5127749 | 13.95332 | 112541.086 | 2.08 | | ^3A2 | 2 | 0.5722379 | 15.57139 | 125591.699 | 98.64 | | ^3A2 | 3 | 0.5942096 | 16.16927 | 130413.935 | 98.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9354248870 2 ^1A1 -459.7420899471 3 ^1A1 -459.7348558280 1 ^3A1 -460.0869810170 2 ^3A1 -459.7521943035 3 ^3A1 -459.7509269396 1 ^1B1 -460.1185384782 2 ^1B1 -459.8219615240 3 ^1B1 -459.7562206201 1 ^3B1 -460.1337110089 2 ^3B1 -459.8372772306 3 ^3B1 -459.7750113791 1 ^1B2 -460.1185384782 2 ^1B2 -459.8219615240 3 ^1B2 -459.7562206201 1 ^3B2 -460.1337110089 2 ^3B2 -459.8372772306 3 ^3B2 -459.7750113791 1 ^1A2 -459.7348589498 2 ^1A2 -459.7052072296 3 ^1A2 -459.7046178457 1 ^3A2 -459.7837930211 2 ^3A2 -459.7243300564 3 ^3A2 -459.7023583290 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1308.382 361.722 Date and time (Linux) : Thu Jan 16 08:49:06 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 49 seconds Total wall time used in DALTON: 6 minutes 2 seconds Date and time (Linux) : Thu Jan 16 08:49:06 2020 Host name : nazare094.cluster