************************************************************************ *************** 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 08:15:56 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 0.05602657 Isotope 1 1 : 0.00000000 0.00000000 -1.94397343 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9439734263 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737 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 : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.097255 0.000000 1.000000 0.000000 IC 1.097255 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 460584.68 MHz ( 15.363451 cm-1) @ Nuclear repulsion energy : 8.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.99152167 -2.52019655 -8.40647083 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 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 -104.884487 -10.694054 -8.073738 -2.548824 -0.689252 -0.266734 -0.222224 -0.079826 -0.017009 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 08:15:56 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.909164986 1.38D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002456 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.033273875 2.80D-01 -1.24D-01 5 2 2 0 Virial theorem: -V/T = 1.998481 @ MULPOP H 0.01; Cl -0.01; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.040970398 7.62D-02 -7.70D-03 5 2 2 0 Virial theorem: -V/T = 1.999164 @ MULPOP H 0.03; Cl -0.03; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.041648014 1.57D-02 -6.78D-04 5 2 2 0 Virial theorem: -V/T = 1.998993 @ MULPOP H 0.05; Cl -0.05; ----------------------------------------------------------------------------- @ 5 -460.041688069 1.89D-03 -4.01D-05 5 2 2 0 Virial theorem: -V/T = 1.998998 @ MULPOP H 0.05; Cl -0.05; ----------------------------------------------------------------------------- @ 6 -460.041688545 3.39D-04 -4.76D-07 5 2 2 0 Virial theorem: -V/T = 1.999000 @ MULPOP H 0.05; Cl -0.05; ----------------------------------------------------------------------------- @ 7 -460.041688557 8.24D-05 -1.25D-08 5 2 2 0 Virial theorem: -V/T = 1.999001 @ MULPOP H 0.05; Cl -0.05; ----------------------------------------------------------------------------- @ 8 -460.041688558 1.40D-05 -9.36D-10 5 2 2 0 Virial theorem: -V/T = 1.999001 @ MULPOP H 0.05; Cl -0.05; ----------------------------------------------------------------------------- @ 9 -460.041688558 7.83D-07 -2.56D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.041688558066 7.83D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.83394639 -10.56557190 -8.03592949 -1.16756929 -0.66296866 0.19286296 0.48328606 0.73157958 0.97628294 0.99131765 1.51234296 2.92998373 3.29302712 2 B1 -8.02950532 -0.47776313 0.74331648 0.87226606 1.84633658 3 B2 -8.02950532 -0.47776313 0.74331648 0.87226606 1.84633658 4 A2 0.97628294 E(LUMO) : 0.19286296 au (symmetry 1) - E(HOMO) : -0.47776313 au (symmetry 2) ------------------------------------------ gap : 0.67062610 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.041688558066 @ Nuclear repulsion: 8.500000000000 @ Electronic energy: -468.541688558066 @ Final gradient norm: 0.000000783078 Date and time (Linux) : Thu Jan 16 08:15:56 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 -0.0008 0.0027 -0.4727 0.6516 -0.1265 1.4719 2 H :s 0.0001 0.0020 -0.0021 0.2211 -0.2602 -1.9695 -1.0194 3 H :pz 0.0000 -0.0003 0.0007 -0.0485 0.0313 -0.0107 -0.1226 4 Cl :s -1.0000 0.0000 -0.0000 0.0011 0.0022 -0.0241 0.0231 5 Cl :s -0.0001 1.0020 -0.0062 0.0138 0.0076 -0.1398 0.1442 6 Cl :s -0.0007 0.0110 0.0034 -0.8765 -0.3495 0.0721 0.1703 7 Cl :s -0.0003 -0.0011 -0.0009 0.0785 -0.1941 1.4517 -0.5590 8 Cl :pz 0.0000 -0.0069 -0.9999 -0.0202 0.0193 0.0045 -0.0550 9 Cl :pz -0.0000 -0.0024 -0.0002 0.1402 -0.7655 -0.3022 -0.1848 10 Cl :pz 0.0001 0.0022 0.0013 -0.0669 0.1243 -0.7688 0.9447 11 Cl :dxx 0.0003 -0.0029 -0.0006 0.0047 -0.0144 -0.0215 -0.0945 12 Cl :dyy 0.0003 -0.0029 -0.0006 0.0047 -0.0144 -0.0215 -0.0945 13 Cl :dzz 0.0003 -0.0023 -0.0002 -0.0092 0.0367 -0.0343 0.2668 Orbital 8 9 10 11 12 13 1 H :s 0.0342 0.0000 -0.2444 1.8073 3.6352 1.4780 2 H :s -0.0592 -0.0000 2.0196 -0.8693 -1.2487 -1.3930 3 H :pz -0.1694 0.0000 0.2541 -0.4638 1.9361 0.5745 4 Cl :s 0.1121 -0.0000 0.1908 0.0683 -0.0621 -0.0455 5 Cl :s 0.7161 -0.0000 1.2514 0.4391 -0.5412 0.3282 6 Cl :s 1.6694 -0.0000 2.8998 0.8139 -1.6908 3.0554 7 Cl :s -2.4293 0.0000 -5.1977 -1.5915 -0.4306 1.0675 8 Cl :pz 0.1107 0.0000 -0.0958 -0.0674 0.4921 0.1888 9 Cl :pz 1.2647 0.0000 -0.9982 -0.1822 2.6788 1.0794 10 Cl :pz -1.4426 -0.0000 1.9211 0.8044 -0.8106 -0.7985 11 Cl :dxx 0.0904 -0.5000 0.2309 0.3446 0.4095 -1.0243 12 Cl :dyy 0.0904 0.5000 0.2309 0.3446 0.4095 -1.0243 13 Cl :dzz 0.3071 -0.0000 0.0764 -0.4469 -0.6803 -1.3595 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0002 -0.0300 0.0978 -0.2951 1.1612 2 Cl :px 1.0000 0.0017 0.1864 0.0386 -0.0393 3 Cl :px -0.0020 -0.9686 1.7609 0.3851 -0.3348 4 Cl :px 0.0003 -0.0240 -2.0514 -0.2894 -0.0565 5 Cl :dxz -0.0003 0.0194 -0.0982 0.8227 0.7789 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0002 -0.0300 0.0978 -0.2951 1.1612 2 Cl :py 1.0000 0.0017 0.1864 0.0386 -0.0393 3 Cl :py -0.0020 -0.9686 1.7609 0.3851 -0.3348 4 Cl :py 0.0003 -0.0240 -2.0514 -0.2894 -0.0565 5 Cl :dyz -0.0003 0.0194 -0.0982 0.8227 0.7789 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:15:56 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.1964902588177893 Iter. 1: Coupled cluster CC2 energy : -460.1964897787942732 Iter. 2: Coupled cluster CC2 energy : -460.1968620004556101 Iter. 3: Coupled cluster CC2 energy : -460.1968684118697297 Iter. 4: Coupled cluster CC2 energy : -460.1968650583350495 Iter. 5: Coupled cluster CC2 energy : -460.1968650114695265 Iter. 6: Coupled cluster CC2 energy : -460.1968650704838524 Iter. 7: Coupled cluster CC2 energy : -460.1968650686318938 CC2 energy converged to within 0.10D-07 is -460.196865068632 Final 2-norm of the CC vector function: 3.38432281D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0416885581 Total MP2 energy: -460.1964902588 Total CC2 energy: -460.1968650686 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5604243247 15.2499216207 2 0.8080679338 21.9886470133 3 0.8566472913 23.3105585748 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.636440743905894 @@ 1 2 -459.388797134872675 @@ 1 3 -459.340217777376495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4133 % Double Excitation Contribution : 2.5867 % ||T1||/||T2|| : 6.1367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.979444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.045581 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.044873 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059167 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.040106 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.041303 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.040106 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.041303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8595 % Double Excitation Contribution : 2.1405 % ||T1||/||T2|| : 6.7615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.915146 | | 2 2 | 2 2 | 45 | | -0.233578 | | 3 3 | 2 2 | 51 | | -0.233577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.041099 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.034646 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040644 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7014 % Double Excitation Contribution : 1.2986 % ||T1||/||T2|| : 8.7183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.701870 | | 3 3 | 1 2 | 50 | | 0.701870 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.027675 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.027674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022791 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5048391779 13.7373728332 2 0.7030689008 19.1314779863 3 0.7609784099 20.7072758866 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.692025890763659 @@ 1 2 -459.493796167812206 @@ 1 3 -459.435886658757681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3639 % Double Excitation Contribution (+/-): 0.1714 % / 0.4647 % ||T1||/||T2|| : 12.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.952525 | | 1 1 | 2 5 | 34 | | -0.245237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.020476 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.017555 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018629 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.016640 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.017632 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018629 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.016640 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.017632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4984 % Double Excitation Contribution (+/-): 0.1185 % / 0.3831 % ||T1||/||T2|| : 14.0835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.248731 | | 1 1 | 2 5 | 34 | | 0.935199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.017332 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014519 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.018141 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.018141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7749 % Double Excitation Contribution (+/-): 0.0751 % / 0.1500 % ||T1||/||T2|| : 21.0512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.215554 | | 1 1 | 3 5 | 35 | | 0.210910 | | 2 2 | 1 2 | 44 | | 0.665296 | | 3 3 | 1 2 | 50 | | 0.665291 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010534 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010534 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010523 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010534 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199775 Printed all double excitations greater than 0.009490 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3770277556 10.2594471159 2 0.6114792420 16.6391965917 3 0.8354204721 22.7329474426 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.819837313014148 @@ 2 2 -459.585385826586958 @@ 2 3 -459.361444596553042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7894 % Double Excitation Contribution : 2.2106 % ||T1||/||T2|| : 6.6511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.978872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.041012 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039501 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.046614 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.040686 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.040465 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.031606 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.031606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1211 % Double Excitation Contribution : 1.8789 % ||T1||/||T2|| : 7.2266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.974500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027990 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.034706 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.048235 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.031040 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.031040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9067 % Double Excitation Contribution : 2.0933 % ||T1||/||T2|| : 6.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.982679 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.041231 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.037810 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.032057 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029325 | | 1 2 2 2 | 3 2 2 1 | 26 42 | 1379 | 0.030440 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.030440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028936 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3556321878 9.6772440999 2 0.5701537380 15.5146724226 3 0.8075414488 21.9743206291 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.841232880822247 @@ 2 2 -459.626711330664762 @@ 2 3 -459.389323619818128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.1783 % / 0.4752 % ||T1||/||T2|| : 12.3292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.972914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019830 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.018825 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.024736 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018629 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.019385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4980 % Double Excitation Contribution (+/-): 0.1235 % / 0.3784 % ||T1||/||T2|| : 14.0792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.970048 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.014172 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.015041 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.015041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4569 % Double Excitation Contribution (+/-): 0.1331 % / 0.4100 % ||T1||/||T2|| : 13.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.977746 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014739 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3770277556 10.2594471159 2 0.6114792420 16.6391965917 3 0.8354204721 22.7329474426 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.819837313014148 @@ 3 2 -459.585385826586958 @@ 3 3 -459.361444596553042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7894 % Double Excitation Contribution : 2.2106 % ||T1||/||T2|| : 6.6511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.978872 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.031606 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.040465 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.041012 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039501 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.040686 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.046614 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.031606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1211 % Double Excitation Contribution : 1.8789 % ||T1||/||T2|| : 7.2266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.974500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027990 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.031040 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.034706 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.048235 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.031040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9067 % Double Excitation Contribution : 2.0933 % ||T1||/||T2|| : 6.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.982679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.030440 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.037810 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.032057 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.041231 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029325 | | 1 2 3 2 | 6 2 2 2 | 31 45 | 1483 | -0.030440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028936 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3556321878 9.6772440999 2 0.5701537380 15.5146724226 3 0.8075414488 21.9743206291 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.841232880822247 @@ 3 2 -459.626711330664762 @@ 3 3 -459.389323619818128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.1783 % / 0.4752 % ||T1||/||T2|| : 12.3292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.972914 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019830 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.018825 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.019385 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.024736 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4980 % Double Excitation Contribution (+/-): 0.1235 % / 0.3784 % ||T1||/||T2|| : 14.0792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.970048 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.015041 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.014172 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.015041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4569 % Double Excitation Contribution (+/-): 0.1331 % / 0.4100 % ||T1||/||T2|| : 13.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.977746 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.020199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014739 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.866 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8559540215 23.2916937442 2 0.8566473771 23.3105609101 3 0.9190055287 25.0074125318 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.340911047165662 @@ 4 2 -459.340217691554074 @@ 4 3 -459.277859539958570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5456 % Double Excitation Contribution : 1.4544 % ||T1||/||T2|| : 8.2314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.700580 | | 3 2 | 1 2 | 9 | | 0.700580 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.027631 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.027631 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.027631 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.027631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5451 % Double Excitation Contribution : 1.4549 % ||T1||/||T2|| : 8.2301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701314 | | 3 2 | 1 2 | 9 | | 0.701314 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.027652 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.027652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6258 % Double Excitation Contribution : 1.3742 % ||T1||/||T2|| : 8.4718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | -0.700837 | | 3 2 | 2 2 | 10 | | 0.700837 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.029283 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.029283 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.029283 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.029283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023445 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 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 0.8181724313 22.2636043773 2 0.8587447913 23.3676344545 3 0.8802088832 23.9517021063 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.378692637363031 @@ 4 2 -459.338120277327960 @@ 4 3 -459.316656185412285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6214 % Double Excitation Contribution (+/-): 0.0929 % / 0.2857 % ||T1||/||T2|| : 16.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703924 | | 3 2 | 1 2 | 9 | | 0.703924 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.013017 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.013017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199621 Printed all double excitations greater than 0.012306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5681 % Double Excitation Contribution (+/-): 0.0895 % / 0.3425 % ||T1||/||T2|| : 15.1830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.704473 | | 3 2 | 1 2 | 9 | | -0.704473 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009946 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.002635 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009815 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002635 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004368 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005535 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004368 | | 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.002952 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.005192 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002738 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005535 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009815 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.005192 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002738 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.005784 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008594 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.008162 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.003987 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.003487 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005748 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008162 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.003003 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.004917 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003177 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.004917 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006286 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.005322 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003291 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005531 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003291 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005748 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008162 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.004917 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003291 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.005784 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006286 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008594 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.003003 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.005322 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.008162 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.004917 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003291 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.003987 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005531 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.003487 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.003177 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.004783 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004884 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005725 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005359 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.010437 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.004361 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008677 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003521 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.004783 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.002736 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.004783 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010404 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008677 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003731 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.008017 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004071 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.003908 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.003521 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004745 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003731 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004378 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004884 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.003667 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004884 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.004783 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004884 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.010437 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005359 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005725 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.004575 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.002736 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.007626 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.008017 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.003667 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005359 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.005359 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004071 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003284 | | 1 1 3 2 | 3 8 2 2 | 28 31 | (+) 1018 | -0.002933 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.008159 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.004626 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003463 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005748 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.008159 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003742 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010659 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003402 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004394 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004930 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.004626 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003539 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.006038 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.003788 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.003423 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.002838 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006478 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003660 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.008159 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.004626 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.002745 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004882 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005283 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.002907 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.002745 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004882 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003463 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005748 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.008159 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003742 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003539 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004394 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004930 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.004626 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010659 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005283 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.002907 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006478 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003660 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.006038 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.003788 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.003423 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.002838 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.002629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6965 % Double Excitation Contribution (+/-): 0.0678 % / 0.2357 % ||T1||/||T2|| : 18.1231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.701305 | | 3 2 | 2 2 | 10 | | 0.701305 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.013858 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.013858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199696 Printed all double excitations greater than 0.011019 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.1968650686318938 Iter. 1: Coupled cluster CCSD energy : -460.2085816064391111 Iter. 2: Coupled cluster CCSD energy : -460.2110985235727298 Iter. 3: Coupled cluster CCSD energy : -460.2111924030887735 Iter. 4: Coupled cluster CCSD energy : -460.2111947981081244 Iter. 5: Coupled cluster CCSD energy : -460.2111914877684740 Iter. 6: Coupled cluster CCSD energy : -460.2111922451746295 Iter. 7: Coupled cluster CCSD energy : -460.2111922490635720 CCSD energy converged to within 0.10D-07 is -460.211192249064 Final 2-norm of the CC vector function: 4.41158457D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0416885581 Total RSTAR energy: -460.1968650686 Total CCSD energy: -460.2111922491 +--------------------------------------------+ ! 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: 2705 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 0.5545724990 15.0906853425 2 0.7994380408 21.7538156790 3 0.8504804195 23.1427494576 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.656619750065886 @@ 1 2 -459.411754208310867 @@ 1 3 -459.360711829581874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9806 % Double Excitation Contribution : 4.0194 % ||T1||/||T2|| : 4.8866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.053632 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.054355 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.073916 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044769 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.042541 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.042236 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044769 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.042541 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.042236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8826 % Double Excitation Contribution : 4.1174 % ||T1||/||T2|| : 4.8257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.901380 | | 2 2 | 2 2 | 45 | | -0.230513 | | 3 3 | 2 2 | 51 | | -0.230513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.051560 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.050816 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.046793 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.046793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0734 % Double Excitation Contribution : 2.9266 % ||T1||/||T2|| : 5.7593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.696168 | | 3 3 | 1 2 | 50 | | 0.696168 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.046620 | | 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.035020 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.046620 | | 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.035020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197052 Printed all double excitations greater than 0.034215 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.5006877152 13.6244057875 2 0.6982965711 19.0016162880 3 0.7591209312 20.6567313205 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.710504533863570 @@ 1 2 -459.512895677987672 @@ 1 3 -459.452071317869468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0797 % Double Excitation Contribution (+/-): 0.1753 % / 0.7449 % ||T1||/||T2|| : 10.3762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.951841 | | 1 1 | 2 5 | 34 | | -0.244180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.024757 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.021627 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021484 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.019270 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021484 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.019270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2046 % Double Excitation Contribution (+/-): 0.1250 % / 0.6704 % ||T1||/||T2|| : 11.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.247501 | | 1 1 | 2 5 | 34 | | 0.935989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023030 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018806 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022573 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6168 % Double Excitation Contribution (+/-): 0.1039 % / 0.2793 % ||T1||/||T2|| : 16.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.235905 | | 1 1 | 3 5 | 35 | | 0.204224 | | 2 2 | 1 2 | 44 | | 0.662839 | | 3 3 | 1 2 | 50 | | 0.662838 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013009 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013009 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013009 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012381 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.3740360976 10.1780399595 2 0.6068033889 16.5119601544 3 0.8257422506 22.4695896401 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.837156151487306 @@ 2 2 -459.604388860195854 @@ 2 3 -459.385449998439867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8195 % Double Excitation Contribution : 3.1805 % ||T1||/||T2|| : 5.5174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.973630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.049588 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.042365 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054880 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.042381 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.056177 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.037786 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.037786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196794 Printed all double excitations greater than 0.035668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9572 % Double Excitation Contribution : 3.0428 % ||T1||/||T2|| : 5.6449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.968509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.046012 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067074 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037018 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8254 % Double Excitation Contribution : 4.1746 % ||T1||/||T2|| : 4.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.971967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.048810 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.041363 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.055207 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.053864 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.046399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.040864 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.3534505301 9.6178781725 2 0.5670439148 15.4300498297 3 0.7997884355 21.7633504064 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.857741719008914 @@ 2 2 -459.644148334257409 @@ 2 3 -459.411403813516586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1469 % Double Excitation Contribution (+/-): 0.1714 % / 0.6818 % ||T1||/||T2|| : 10.7802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.971817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.024254 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020678 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.029212 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.020714 | | 1 2 2 2 | 1 2 2 1 | 24 42 | (-) 1377 | 0.018606 | | 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | -0.018606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2795 % Double Excitation Contribution (+/-): 0.1176 % / 0.6029 % ||T1||/||T2|| : 11.7381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.017084 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017180 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019280 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9755 % Double Excitation Contribution (+/-): 0.1439 % / 0.8806 % ||T1||/||T2|| : 9.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.976863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.028346 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.022776 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020243 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.3740360976 10.1780399595 2 0.6068033889 16.5119601544 3 0.8257422506 22.4695896401 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.837156151487306 @@ 3 2 -459.604388860195854 @@ 3 3 -459.385449998439867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8195 % Double Excitation Contribution : 3.1805 % ||T1||/||T2|| : 5.5174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.973630 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.037786 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.056177 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.049588 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.042365 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.042381 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054880 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.037786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196794 Printed all double excitations greater than 0.035668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9572 % Double Excitation Contribution : 3.0428 % ||T1||/||T2|| : 5.6449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.968509 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037018 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.046012 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067074 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8254 % Double Excitation Contribution : 4.1746 % ||T1||/||T2|| : 4.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.971967 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.048810 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.041363 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.053864 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.046399 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.055207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.040864 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.3534505301 9.6178781725 2 0.5670439148 15.4300498297 3 0.7997884355 21.7633504064 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.857741719008914 @@ 3 2 -459.644148334257409 @@ 3 3 -459.411403813516642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1469 % Double Excitation Contribution (+/-): 0.1714 % / 0.6818 % ||T1||/||T2|| : 10.7802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.971817 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | -0.018606 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.024254 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020678 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.020714 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.029212 | | 1 2 3 2 | 4 2 2 2 | 29 45 | (-) 1481 | -0.018606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2795 % Double Excitation Contribution (+/-): 0.1176 % / 0.6029 % ||T1||/||T2|| : 11.7381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.017084 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019280 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017180 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9755 % Double Excitation Contribution (+/-): 0.1439 % / 0.8806 % ||T1||/||T2|| : 9.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.976863 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.028346 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.022776 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020243 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.8487723467 23.0962704323 2 0.8504805624 23.1427533452 3 0.9132877843 24.8518247921 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.362419902383635 @@ 4 2 -459.360711686712762 @@ 4 3 -459.297904464790065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0258 % Double Excitation Contribution : 2.9742 % ||T1||/||T2|| : 5.7116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.695304 | | 3 2 | 1 2 | 9 | | 0.695304 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.034759 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.034759 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.034759 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.034759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6640 % Double Excitation Contribution : 3.3360 % ||T1||/||T2|| : 5.3830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694698 | | 3 2 | 1 2 | 9 | | 0.694698 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.045919 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046520 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3786 % Double Excitation Contribution : 2.6214 % ||T1||/||T2|| : 6.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | -0.696562 | | 3 2 | 2 2 | 10 | | 0.696562 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036831 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036831 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036831 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197361 Printed all double excitations greater than 0.032381 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.8137867248 22.1442632327 2 0.8494432411 23.1145263974 3 0.8763276458 23.8460882630 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.397405524294300 @@ 4 2 -459.361749007990795 @@ 4 3 -459.334864603287031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3428 % Double Excitation Contribution (+/-): 0.0995 % / 0.5576 % ||T1||/||T2|| : 12.2949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702979 | | 3 2 | 1 2 | 9 | | 0.702979 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016607 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016607 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017517 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8158 % Double Excitation Contribution (+/-): 0.1270 % / 1.0572 % ||T1||/||T2|| : 9.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702023 | | 3 2 | 1 2 | 9 | | -0.702023 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.037837 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.032002 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.032002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4458 % Double Excitation Contribution (+/-): 0.0720 % / 0.4822 % ||T1||/||T2|| : 13.3959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.700790 | | 3 2 | 2 2 | 10 | | 0.700790 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.019190 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.019190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014889 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2111922490635720 Iter. 1: Coupled cluster CC3 energy : -460.2134030531043436 Iter. 2: Coupled cluster CC3 energy : -460.2135445899438082 Iter. 3: Coupled cluster CC3 energy : -460.2135735612270651 Iter. 4: Coupled cluster CC3 energy : -460.2135734566853102 Iter. 5: Coupled cluster CC3 energy : -460.2135730040907333 Iter. 6: Coupled cluster CC3 energy : -460.2135729163908877 Iter. 7: Coupled cluster CC3 energy : -460.2135728744577818 Iter. 8: Coupled cluster CC3 energy : -460.2135728763639122 CC3 energy converged to within 0.10D-07 is -460.213572876364 Final 2-norm of the CC vector function: 1.30188380D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0416885581 Total RSTAR energy: -460.2111922491 Total CC3 energy: -460.2135728764 +--------------------------------------------+ ! 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: 2705 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= 0.850480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5530251056 15.0485786276 2 0.7974977461 21.7010175763 3 0.8471575513 23.0523296143 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.660547770714970 @@ 1 2 -459.416075130243314 @@ 1 3 -459.366415325081960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4240 % Double Excitation Contribution : 4.5760 % ||T1||/||T2|| : 4.5665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056892 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.062675 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.078328 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047005 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046495 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045330 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047005 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046495 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195370 Printed all double excitations greater than 0.042783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3442 % Double Excitation Contribution : 4.6558 % ||T1||/||T2|| : 4.5253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.897551 | | 2 2 | 2 2 | 45 | | -0.229108 | | 3 3 | 2 2 | 51 | | -0.229108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053540 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053285 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048469 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6713 % Double Excitation Contribution : 5.3287 % ||T1||/||T2|| : 4.2150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.687159 | | 3 3 | 1 2 | 50 | | 0.687159 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.069322 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.090258 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.069322 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.090258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046168 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= 0.847158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553026 15.048603 2 0.797500 21.701086 3 0.847162 23.052459 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.366410564614682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4240 % Double Excitation Contribution : 4.5760 % ||T1||/||T2|| : 4.5665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056892 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.062675 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.078328 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047005 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046495 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045330 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047005 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046495 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195370 Printed all double excitations greater than 0.042783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3442 % Double Excitation Contribution : 4.6558 % ||T1||/||T2|| : 4.5253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.897551 | | 2 2 | 2 2 | 45 | | -0.229109 | | 3 3 | 2 2 | 51 | | -0.229109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053540 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053285 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048469 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6713 % Double Excitation Contribution : 5.3287 % ||T1||/||T2|| : 4.2150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.687159 | | 3 3 | 1 2 | 50 | | 0.687159 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.069322 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.090258 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.069322 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.090258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046168 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= 0.797500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553064 15.049644 2 0.797547 21.702360 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.416025779481174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4353 % Double Excitation Contribution : 4.5647 % ||T1||/||T2|| : 4.5724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056827 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.062495 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.078252 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046960 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046411 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045272 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046960 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046411 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3533 % Double Excitation Contribution : 4.6467 % ||T1||/||T2|| : 4.5299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.897602 | | 2 2 | 2 2 | 45 | | -0.229116 | | 3 3 | 2 2 | 51 | | -0.229116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053499 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053249 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048436 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043113 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553234 15.054265 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553234 15.054264 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.660338838582334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4830 % Double Excitation Contribution : 4.5170 % ||T1||/||T2|| : 4.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056571 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.061694 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.077947 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046796 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046083 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045018 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046796 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046083 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.042506 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.759121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4998818324 13.6024766004 2 0.6972547169 18.9732659926 3 0.7575033757 20.6127153960 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.713691043987751 @@ 1 2 -459.516318159507193 @@ 1 3 -459.456069500682986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9813 % Double Excitation Contribution (+/-): 0.1917 % / 0.8270 % ||T1||/||T2|| : 9.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.951449 | | 1 1 | 2 5 | 34 | | -0.243549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026304 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022860 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022409 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020727 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022409 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1321 % Double Excitation Contribution (+/-): 0.1356 % / 0.7322 % ||T1||/||T2|| : 10.6877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.245744 | | 1 1 | 2 5 | 34 | | 0.935657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023959 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019609 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023317 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5877 % Double Excitation Contribution (+/-): 0.1095 % / 0.3028 % ||T1||/||T2|| : 15.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.234452 | | 1 1 | 3 5 | 35 | | 0.202802 | | 2 2 | 1 2 | 44 | | 0.663192 | | 3 3 | 1 2 | 50 | | 0.663192 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013210 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013210 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013210 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199587 Printed all double excitations greater than 0.012842 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= 0.757503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499881 13.602467 2 0.697255 18.973271 3 0.757504 20.612737 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.456068719971938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9813 % Double Excitation Contribution (+/-): 0.1917 % / 0.8270 % ||T1||/||T2|| : 9.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.951450 | | 1 1 | 2 5 | 34 | | -0.243547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026304 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022860 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022409 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020727 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022409 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1321 % Double Excitation Contribution (+/-): 0.1356 % / 0.7322 % ||T1||/||T2|| : 10.6877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.245742 | | 1 1 | 2 5 | 34 | | 0.935658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023959 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019609 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023317 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5877 % Double Excitation Contribution (+/-): 0.1095 % / 0.3028 % ||T1||/||T2|| : 15.5422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.234452 | | 1 1 | 3 5 | 35 | | 0.202802 | | 2 2 | 1 2 | 44 | | 0.663192 | | 3 3 | 1 2 | 50 | | 0.663192 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013210 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013210 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013210 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199587 Printed all double excitations greater than 0.012842 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= 0.697255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499908 13.603193 2 0.697288 18.974185 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.516284377698298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.1914 % / 0.8256 % ||T1||/||T2|| : 9.8658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.951461 | | 1 1 | 2 5 | 34 | | -0.243550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026275 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022839 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022390 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020700 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022390 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1335 % Double Excitation Contribution (+/-): 0.1354 % / 0.7312 % ||T1||/||T2|| : 10.6958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.245768 | | 1 1 | 2 5 | 34 | | 0.935662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023946 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019594 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023304 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018618 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.499908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500000 13.605694 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.713572800782345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9895 % Double Excitation Contribution (+/-): 0.1903 % / 0.8202 % ||T1||/||T2|| : 9.8973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.951498 | | 1 1 | 2 5 | 34 | | -0.243537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026173 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022766 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022337 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020600 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022337 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020105 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.825742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3725832799 10.1385067793 2 0.6048256499 16.4581431402 3 0.8238795631 22.4189033344 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.840989596475026 @@ 2 2 -459.608747226436606 @@ 2 3 -459.389693313257965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4267 % Double Excitation Contribution : 3.5733 % ||T1||/||T2|| : 5.1947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.971271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.058153 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045490 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057889 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045655 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.060162 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038674 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6762 % Double Excitation Contribution : 3.3238 % ||T1||/||T2|| : 5.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.967037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.048045 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070388 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037672 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2043 % Double Excitation Contribution : 4.7957 % ||T1||/||T2|| : 4.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.968596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.067429 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.050547 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.058093 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.055291 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.047137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043798 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= 0.823880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372584 10.138527 2 0.604827 16.458180 3 0.823881 22.418940 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.389691976790573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4267 % Double Excitation Contribution : 3.5733 % ||T1||/||T2|| : 5.1947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.971271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.058153 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045490 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057890 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045655 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.060162 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038674 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6762 % Double Excitation Contribution : 3.3238 % ||T1||/||T2|| : 5.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.967037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.048045 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070388 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037672 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2043 % Double Excitation Contribution : 4.7957 % ||T1||/||T2|| : 4.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.968596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.067429 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.050547 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.058093 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.055291 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.047137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043798 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= 0.604827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372718 10.142176 2 0.605005 16.463031 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= 0.605005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372718 10.142174 2 0.605005 16.463028 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.608567703014785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4572 % Double Excitation Contribution : 3.5428 % ||T1||/||T2|| : 5.2179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.971454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.057387 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045290 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057649 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045385 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.059872 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038610 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196425 Printed all double excitations greater than 0.037644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6968 % Double Excitation Contribution : 3.3032 % ||T1||/||T2|| : 5.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.967152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.047897 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070189 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037630 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.036349 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372849 10.145738 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372849 10.145736 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.840723916428828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4844 % Double Excitation Contribution : 3.5156 % ||T1||/||T2|| : 5.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.971615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.056740 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045100 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057429 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045146 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.059611 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038548 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037500 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.799788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3523102485 9.5868495339 2 0.5655141593 15.3884230661 3 0.7980350879 21.7156393908 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.861262627833753 @@ 2 2 -459.648058717019012 @@ 2 3 -459.415537788430299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0461 % Double Excitation Contribution (+/-): 0.1910 % / 0.7629 % ||T1||/||T2|| : 10.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.970845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.028333 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022232 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030977 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2002 % Double Excitation Contribution (+/-): 0.1330 % / 0.6668 % ||T1||/||T2|| : 11.1369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.968943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019769 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017953 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.017962 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019611 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7661 % Double Excitation Contribution (+/-): 0.1524 % / 1.0815 % ||T1||/||T2|| : 8.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.975575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.041933 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029092 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022216 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= 0.798035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352310 9.586842 2 0.565515 15.388434 3 0.798035 21.715649 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.415537425674017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0461 % Double Excitation Contribution (+/-): 0.1910 % / 0.7629 % ||T1||/||T2|| : 10.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.970846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.028333 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022232 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030977 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2002 % Double Excitation Contribution (+/-): 0.1330 % / 0.6668 % ||T1||/||T2|| : 11.1369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.968943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019768 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017953 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.017962 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019611 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7661 % Double Excitation Contribution (+/-): 0.1524 % / 1.0815 % ||T1||/||T2|| : 8.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.975575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.041933 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029092 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022216 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= 0.565515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352434 9.590220 2 0.565675 15.392791 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= 0.565675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352434 9.590221 2 0.565675 15.392790 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 -459.647898224800940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.1894 % / 0.7563 % ||T1||/||T2|| : 10.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.970931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027957 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022127 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030829 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2067 % Double Excitation Contribution (+/-): 0.1316 % / 0.6616 % ||T1||/||T2|| : 11.1830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.968995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019380 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017898 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.017837 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019589 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017813 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352538 9.593054 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352538 9.593054 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 -459.861034616681877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0607 % Double Excitation Contribution (+/-): 0.1882 % / 0.7511 % ||T1||/||T2|| : 10.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.970995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027660 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022044 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030715 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019384 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.825742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3725832799 10.1385067793 2 0.6048256499 16.4581431402 3 0.8238795631 22.4189033344 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.840989596475026 @@ 3 2 -459.608747226436606 @@ 3 3 -459.389693313258022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4267 % Double Excitation Contribution : 3.5733 % ||T1||/||T2|| : 5.1947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.971271 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038674 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.060162 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.058153 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045490 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045655 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057889 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6762 % Double Excitation Contribution : 3.3238 % ||T1||/||T2|| : 5.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.967037 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037672 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.048045 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070388 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2043 % Double Excitation Contribution : 4.7957 % ||T1||/||T2|| : 4.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.968596 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.067429 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.050547 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.055291 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.047137 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.058093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043798 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= 0.823880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372584 10.138527 2 0.604827 16.458180 3 0.823881 22.418940 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.389691976790573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4267 % Double Excitation Contribution : 3.5733 % ||T1||/||T2|| : 5.1947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.971271 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038674 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.060162 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.058153 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045490 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045655 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057890 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6762 % Double Excitation Contribution : 3.3238 % ||T1||/||T2|| : 5.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.967037 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037672 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.048045 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070388 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2043 % Double Excitation Contribution : 4.7957 % ||T1||/||T2|| : 4.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.968596 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.067429 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.050547 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.055291 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.047137 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.058093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043798 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= 0.604827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372718 10.142176 2 0.605005 16.463031 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= 0.605005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372718 10.142174 2 0.605005 16.463028 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.608567703014785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4572 % Double Excitation Contribution : 3.5428 % ||T1||/||T2|| : 5.2179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.971454 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038610 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.059872 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.057387 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045290 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045385 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057649 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196425 Printed all double excitations greater than 0.037644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6968 % Double Excitation Contribution : 3.3032 % ||T1||/||T2|| : 5.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.967152 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037630 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.047897 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070189 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.036349 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372849 10.145738 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372849 10.145736 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.840723916428828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4844 % Double Excitation Contribution : 3.5156 % ||T1||/||T2|| : 5.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.971615 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038548 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.059611 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.056740 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045100 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045146 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057429 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037500 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.799788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3523102485 9.5868495339 2 0.5655141593 15.3884230661 3 0.7980350879 21.7156393908 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.861262627833753 @@ 3 2 -459.648058717019012 @@ 3 3 -459.415537788430299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0461 % Double Excitation Contribution (+/-): 0.1910 % / 0.7629 % ||T1||/||T2|| : 10.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.970845 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.028333 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022232 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022286 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2002 % Double Excitation Contribution (+/-): 0.1330 % / 0.6668 % ||T1||/||T2|| : 11.1369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.968943 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019611 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019769 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017953 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.017962 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7661 % Double Excitation Contribution (+/-): 0.1524 % / 1.0815 % ||T1||/||T2|| : 8.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.975575 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.041933 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029092 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022216 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= 0.798035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352310 9.586842 2 0.565515 15.388434 3 0.798035 21.715649 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.415537425674017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0461 % Double Excitation Contribution (+/-): 0.1910 % / 0.7629 % ||T1||/||T2|| : 10.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.970846 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.028333 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022232 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022286 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2002 % Double Excitation Contribution (+/-): 0.1330 % / 0.6668 % ||T1||/||T2|| : 11.1369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.968943 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019611 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019768 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017953 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.017962 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7661 % Double Excitation Contribution (+/-): 0.1524 % / 1.0815 % ||T1||/||T2|| : 8.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.975575 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.041933 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029092 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022216 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= 0.565515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352434 9.590220 2 0.565675 15.392791 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= 0.565675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352434 9.590221 2 0.565675 15.392790 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 -459.647898224800997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.1894 % / 0.7563 % ||T1||/||T2|| : 10.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.970931 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027957 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022127 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022153 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2067 % Double Excitation Contribution (+/-): 0.1316 % / 0.6616 % ||T1||/||T2|| : 11.1830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.968995 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019589 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019380 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017898 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.017837 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017813 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352538 9.593054 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352538 9.593054 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 -459.861034616681877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0607 % Double Excitation Contribution (+/-): 0.1882 % / 0.7511 % ||T1||/||T2|| : 10.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.970995 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027660 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022044 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022053 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019384 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.913288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8465675253 23.0362741916 2 0.8470311083 23.0488889261 3 0.8971475621 24.4126270061 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.367005351028979 @@ 4 2 -459.366541768051491 @@ 4 3 -459.316425314236540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8333 % Double Excitation Contribution : 3.1667 % ||T1||/||T2|| : 5.5298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.694520 | | 3 2 | 1 2 | 9 | | 0.694520 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.036011 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.036011 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.036011 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.036011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.035591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1895 % Double Excitation Contribution : 6.8105 % ||T1||/||T2|| : 3.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.681736 | | 3 2 | 1 2 | 9 | | 0.681736 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.144148 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.092139 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.092139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.193069 Printed all double excitations greater than 0.052194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8242 % Double Excitation Contribution : 90.1758 % ||T1||/||T2|| : 0.3301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.146697 | | 2 3 | 2 2 | 16 | | 0.165989 | | 3 2 | 1 2 | 9 | | 0.146697 | | 3 2 | 2 2 | 10 | | 0.165989 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.809565 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.303626 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.303626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.062687 Printed all double excitations greater than 0.189922 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= 0.897148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846580 23.036610 2 0.847065 23.049812 3 0.897701 24.427683 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= 0.897701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846579 23.036599 2 0.847064 23.049782 3 0.897682 24.427167 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.315890974222782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8333 % Double Excitation Contribution : 3.1667 % ||T1||/||T2|| : 5.5298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.694520 | | 3 2 | 1 2 | 9 | | 0.694520 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.036011 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.036011 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.036011 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.036011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.035591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2651 % Double Excitation Contribution : 6.7349 % ||T1||/||T2|| : 3.7213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.682018 | | 3 2 | 1 2 | 9 | | 0.682018 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.142470 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.091503 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.091503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.193148 Printed all double excitations greater than 0.051903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0069 % Double Excitation Contribution : 89.9931 % ||T1||/||T2|| : 0.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.145465 | | 2 3 | 2 2 | 16 | | 0.169778 | | 3 2 | 1 2 | 9 | | 0.145465 | | 3 2 | 2 2 | 10 | | 0.169778 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.808300 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.303763 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.303763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.063267 Printed all double excitations greater than 0.189729 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= 0.847064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846621 23.037741 2 0.847164 23.052509 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= 0.847164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846621 23.037739 2 0.847164 23.052504 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.366408911989140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8374 % Double Excitation Contribution : 3.1626 % ||T1||/||T2|| : 5.5335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.694535 | | 3 2 | 1 2 | 9 | | 0.694535 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.035982 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.035982 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.035982 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.035982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4885 % Double Excitation Contribution : 6.5115 % ||T1||/||T2|| : 3.7891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.682847 | | 3 2 | 1 2 | 9 | | 0.682847 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.137418 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.089578 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.089578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193379 Printed all double excitations greater than 0.051035 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.846621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846622 23.037750 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.366951128745711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8374 % Double Excitation Contribution : 3.1626 % ||T1||/||T2|| : 5.5335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.694535 | | 3 2 | 1 2 | 9 | | 0.694535 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.035982 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.035982 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.035982 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.035982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035568 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.876328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8115246660 22.0827094833 2 0.8350219628 22.7221034524 3 0.8536350494 23.2285913039 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.402048210332111 @@ 4 2 -459.378550913605977 @@ 4 3 -459.359937826979035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2901 % Double Excitation Contribution (+/-): 0.1024 % / 0.6075 % ||T1||/||T2|| : 11.8263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702706 | | 3 2 | 1 2 | 9 | | 0.702706 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016879 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016879 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018939 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7788 % Double Excitation Contribution (+/-): 0.3449 % / 38.8763 % ||T1||/||T2|| : 1.2448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.545810 | | 3 2 | 1 2 | 9 | | -0.545810 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.516332 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.215596 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.215596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.155922 Printed all double excitations greater than 0.125254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9499 % Double Excitation Contribution (+/-): 0.5295 % / 8.5206 % ||T1||/||T2|| : 3.1701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.674274 | | 3 2 | 1 2 | 9 | | -0.674274 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.249636 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.074519 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.063256 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.074519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.190735 Printed all double excitations greater than 0.060167 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= 0.853635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811538 22.083076 2 0.835619 22.738362 3 0.853912 23.236127 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= 0.853912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811538 22.083072 2 0.835612 22.738169 3 0.853909 23.236038 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.359664159990473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2901 % Double Excitation Contribution (+/-): 0.1024 % / 0.6075 % ||T1||/||T2|| : 11.8263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702706 | | 3 2 | 1 2 | 9 | | 0.702706 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016879 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016879 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018939 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.9376 % Double Excitation Contribution (+/-): 0.3234 % / 36.7390 % ||T1||/||T2|| : 1.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.555738 | | 3 2 | 1 2 | 9 | | -0.555738 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.500818 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.210424 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.210424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.158666 Printed all double excitations greater than 0.121758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2717 % Double Excitation Contribution (+/-): 0.5459 % / 9.1824 % ||T1||/||T2|| : 3.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.671750 | | 3 2 | 1 2 | 9 | | -0.671750 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.259331 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.078720 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.064449 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.078720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190023 Printed all double excitations greater than 0.062380 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= 0.835612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811549 22.083364 2 0.836076 22.750784 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= 0.836076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811548 22.083357 2 0.836070 22.750634 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.377502452873784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2901 % Double Excitation Contribution (+/-): 0.1024 % / 0.6075 % ||T1||/||T2|| : 11.8263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702706 | | 3 2 | 1 2 | 9 | | 0.702706 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016879 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016879 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018939 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.6626 % Double Excitation Contribution (+/-): 0.3058 % / 35.0316 % ||T1||/||T2|| : 1.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.563519 | | 3 2 | 1 2 | 9 | | -0.563519 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.488152 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.206107 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.206107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.160826 Printed all double excitations greater than 0.118891 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.811548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811580 22.084206 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.401993227398066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2910 % Double Excitation Contribution (+/-): 0.1024 % / 0.6066 % ||T1||/||T2|| : 11.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702709 | | 3 2 | 1 2 | 9 | | 0.702709 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016872 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016872 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018915 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016840 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0416885581 Total MP2 energy: -460.1964902588 Total CC2 energy: -460.1968650686 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5604243 | 15.24992 | 122998.921 | 97.41 | | ^1A1 | 2 | 0.8080679 | 21.98865 | 177350.410 | 97.86 | | ^1A1 | 3 | 0.8566473 | 23.31056 | 188012.347 | 98.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5048392 | 13.73737 | 110799.391 | 99.36 | | ^3A1 | 2 | 0.7030689 | 19.13148 | 154305.786 | 99.50 | | ^3A1 | 3 | 0.7609784 | 20.70728 | 167015.454 | 99.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3770278 | 10.25945 | 82748.027 | 97.79 | | ^1B1 | 2 | 0.6114792 | 16.63920 | 134204.180 | 98.12 | | ^1B1 | 3 | 0.8354205 | 22.73295 | 183353.598 | 97.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3556322 | 9.67724 | 78052.243 | 99.35 | | ^3B1 | 2 | 0.5701537 | 15.51467 | 125134.280 | 99.50 | | ^3B1 | 3 | 0.8075414 | 21.97432 | 177234.860 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3770278 | 10.25945 | 82748.027 | 97.79 | | ^1B2 | 2 | 0.6114792 | 16.63920 | 134204.180 | 98.12 | | ^1B2 | 3 | 0.8354205 | 22.73295 | 183353.598 | 97.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3556322 | 9.67724 | 78052.243 | 99.35 | | ^3B2 | 2 | 0.5701537 | 15.51467 | 125134.280 | 99.50 | | ^3B2 | 3 | 0.8075414 | 21.97432 | 177234.860 | 99.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8559540 | 23.29169 | 187860.192 | 98.55 | | ^1A2 | 2 | 0.8566474 | 23.31056 | 188012.366 | 98.55 | | ^1A2 | 3 | 0.9190055 | 25.00741 | 201698.398 | 98.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8181724 | 22.26360 | 179568.091 | 99.62 | | ^3A2 | 2 | 0.8587448 | 23.36763 | 188472.695 | 99.57 | | ^3A2 | 3 | 0.8802089 | 23.95170 | 193183.518 | 99.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6364407439 2 ^1A1 -459.3887971349 3 ^1A1 -459.3402177774 1 ^3A1 -459.6920258908 2 ^3A1 -459.4937961678 3 ^3A1 -459.4358866588 1 ^1B1 -459.8198373130 2 ^1B1 -459.5853858266 3 ^1B1 -459.3614445966 1 ^3B1 -459.8412328808 2 ^3B1 -459.6267113307 3 ^3B1 -459.3893236198 1 ^1B2 -459.8198373130 2 ^1B2 -459.5853858266 3 ^1B2 -459.3614445966 1 ^3B2 -459.8412328808 2 ^3B2 -459.6267113307 3 ^3B2 -459.3893236198 1 ^1A2 -459.3409110472 2 ^1A2 -459.3402176916 3 ^1A2 -459.2778595400 1 ^3A2 -459.3786926374 2 ^3A2 -459.3381202773 3 ^3A2 -459.3166561854 Total SCF energy: -460.0416885581 Total RSTAR energy: -460.1968650686 Total CCSD energy: -460.2111922491 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5545725 | 15.09069 | 121714.594 | 95.98 | | ^1A1 | 2 | 0.7994380 | 21.75382 | 175456.368 | 95.88 | | ^1A1 | 3 | 0.8504804 | 23.14275 | 186658.875 | 97.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5006877 | 13.62441 | 109888.251 | 99.08 | | ^3A1 | 2 | 0.6982966 | 19.00162 | 153258.381 | 99.20 | | ^3A1 | 3 | 0.7591209 | 20.65673 | 166607.785 | 99.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3740361 | 10.17804 | 82091.434 | 96.82 | | ^1B1 | 2 | 0.6068034 | 16.51196 | 133177.949 | 96.96 | | ^1B1 | 3 | 0.8257423 | 22.46959 | 181229.474 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3534505 | 9.61788 | 77573.424 | 99.15 | | ^3B1 | 2 | 0.5670439 | 15.43005 | 124451.753 | 99.28 | | ^3B1 | 3 | 0.7997884 | 21.76335 | 175533.270 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3740361 | 10.17804 | 82091.434 | 96.82 | | ^1B2 | 2 | 0.6068034 | 16.51196 | 133177.949 | 96.96 | | ^1B2 | 3 | 0.8257423 | 22.46959 | 181229.474 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3534505 | 9.61788 | 77573.424 | 99.15 | | ^3B2 | 2 | 0.5670439 | 15.43005 | 124451.753 | 99.28 | | ^3B2 | 3 | 0.7997884 | 21.76335 | 175533.270 | 98.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8487723 | 23.09627 | 186283.996 | 97.03 | | ^1A2 | 2 | 0.8504806 | 23.14275 | 186658.906 | 96.66 | | ^1A2 | 3 | 0.9132878 | 24.85182 | 200443.498 | 97.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8137867 | 22.14426 | 178605.540 | 99.34 | | ^3A2 | 2 | 0.8494432 | 23.11453 | 186431.240 | 98.82 | | ^3A2 | 3 | 0.8763276 | 23.84609 | 192331.685 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6566197501 2 ^1A1 -459.4117542083 3 ^1A1 -459.3607118296 1 ^3A1 -459.7105045339 2 ^3A1 -459.5128956780 3 ^3A1 -459.4520713179 1 ^1B1 -459.8371561515 2 ^1B1 -459.6043888602 3 ^1B1 -459.3854499984 1 ^3B1 -459.8577417190 2 ^3B1 -459.6441483343 3 ^3B1 -459.4114038135 1 ^1B2 -459.8371561515 2 ^1B2 -459.6043888602 3 ^1B2 -459.3854499984 1 ^3B2 -459.8577417190 2 ^3B2 -459.6441483343 3 ^3B2 -459.4114038135 1 ^1A2 -459.3624199024 2 ^1A2 -459.3607116867 3 ^1A2 -459.2979044648 1 ^3A2 -459.3974055243 2 ^3A2 -459.3617490080 3 ^3A2 -459.3348646033 Total SCF energy: -460.0416885581 Total RSTAR energy: -460.2111922491 Total CC3 energy: -460.2135728764 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5532340 | 15.05426 | 121420.835 | 95.48 | | ^1A1 | 2 | 0.7975471 | 21.70236 | 175041.353 | 95.35 | | ^1A1 | 3 | 0.8471623 | 23.05246 | 185930.634 | 94.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5000001 | 13.60569 | 109737.331 | 98.99 | | ^3A1 | 2 | 0.6972885 | 18.97419 | 153037.135 | 99.13 | | ^3A1 | 3 | 0.7575042 | 20.61274 | 166252.944 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3728490 | 10.14574 | 81830.887 | 96.48 | | ^1B1 | 2 | 0.6050052 | 16.46303 | 132783.286 | 96.70 | | ^1B1 | 3 | 0.8238809 | 22.41894 | 180820.955 | 95.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3525383 | 9.59305 | 77373.204 | 99.06 | | ^3B1 | 2 | 0.5656747 | 15.39279 | 124151.234 | 99.21 | | ^3B1 | 3 | 0.7980355 | 21.71565 | 175148.535 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3728490 | 10.14574 | 81830.887 | 96.48 | | ^1B2 | 2 | 0.6050052 | 16.46303 | 132783.286 | 96.70 | | ^1B2 | 3 | 0.8238809 | 22.41894 | 180820.955 | 95.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3525383 | 9.59305 | 77373.204 | 99.06 | | ^3B2 | 2 | 0.5656747 | 15.39279 | 124151.234 | 99.21 | | ^3B2 | 3 | 0.7980355 | 21.71565 | 175148.535 | 98.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8466217 | 23.03775 | 185811.994 | 96.84 | | ^1A2 | 2 | 0.8471640 | 23.05250 | 185930.997 | 93.49 | | ^1A2 | 3 | 0.8976819 | 24.42717 | 197018.403 | 10.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8115796 | 22.08421 | 178121.143 | 99.29 | | ^3A2 | 2 | 0.8360704 | 22.75063 | 183496.246 | 64.66 | | ^3A2 | 3 | 0.8539087 | 23.23604 | 187411.299 | 90.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6603388386 2 ^1A1 -459.4160257795 3 ^1A1 -459.3664105646 1 ^3A1 -459.7135728008 2 ^3A1 -459.5162843777 3 ^3A1 -459.4560687200 1 ^1B1 -459.8407239164 2 ^1B1 -459.6085677030 3 ^1B1 -459.3896919768 1 ^3B1 -459.8610346167 2 ^3B1 -459.6478982248 3 ^3B1 -459.4155374257 1 ^1B2 -459.8407239164 2 ^1B2 -459.6085677030 3 ^1B2 -459.3896919768 1 ^3B2 -459.8610346167 2 ^3B2 -459.6478982248 3 ^3B2 -459.4155374257 1 ^1A2 -459.3669511287 2 ^1A2 -459.3664089120 3 ^1A2 -459.3158909742 1 ^3A2 -459.4019932274 2 ^3A2 -459.3775024529 3 ^3A2 -459.3596641600 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 373.243 112.034 Date and time (Linux) : Thu Jan 16 08:17:48 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 13 seconds Total wall time used in DALTON: 1 minute 52 seconds Date and time (Linux) : Thu Jan 16 08:17:48 2020 Host name : nazare094.cluster