************************************************************************ *************** 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) : Wed Oct 9 17:21:36 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- 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" 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 ---------------------------- 3 : 0.00000000 0.00000000 -0.30144956 Isotope 1 1 : 0.00000000 0.00000000 2.09855044 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3014495571 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.421406 0.000000 1.000000 0.000000 IC 1.421406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 355548.74 MHz ( 11.859830 cm-1) @ Nuclear repulsion energy : 1.250000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.19420177 3.03535794 10.12486426 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.02 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: 4 1 1 0 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 -2.495534 -0.577363 -0.165109 -0.065994 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:21:36 2019 Host name : nazare078.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 4 @ 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 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 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 -7.93243592423 4.87D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.949979 @ MULPOP Li 0.60; H -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.95908830955 1.30D-01 -2.67D-02 2 0 0 0 Virial theorem: -V/T = 1.973027 @ MULPOP Li 0.14; H -0.14; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.96154716693 2.27D-02 -2.46D-03 2 0 0 0 Virial theorem: -V/T = 1.978386 @ MULPOP Li -0.02; H 0.02; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.96170506915 3.85D-03 -1.58D-04 2 0 0 0 Virial theorem: -V/T = 1.978925 @ MULPOP Li -0.05; H 0.05; ----------------------------------------------------------------------------- @ 5 -7.96171211153 8.66D-04 -7.04D-06 2 0 0 0 Virial theorem: -V/T = 1.978954 @ MULPOP Li -0.05; H 0.05; ----------------------------------------------------------------------------- @ 6 -7.96171257455 1.36D-04 -4.63D-07 2 0 0 0 Virial theorem: -V/T = 1.978978 @ MULPOP Li -0.05; H 0.05; ----------------------------------------------------------------------------- @ 7 -7.96171258564 1.33D-05 -1.11D-08 2 0 0 0 Virial theorem: -V/T = 1.978983 @ MULPOP Li -0.05; H 0.05; ----------------------------------------------------------------------------- @ 8 -7.96171258571 1.54D-06 -6.72D-11 2 0 0 0 Virial theorem: -V/T = 1.978983 @ MULPOP Li -0.05; H 0.05; ----------------------------------------------------------------------------- @ 9 -7.96171258571 1.88D-07 -7.00D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.961712585710 1.88D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43219471 -0.31657685 0.00647296 0.09718046 0.15106975 0.31713987 0.37380111 0.70526485 0.91148932 0.98830699 2.07754216 2 B1 0.04513537 0.18397029 0.36724877 1.81726796 3 B2 0.04513537 0.18397029 0.36724877 1.81726796 4 A2 0.37380111 E(LUMO) : 0.00647296 au (symmetry 1) - E(HOMO) : -0.31657685 au (symmetry 1) ------------------------------------------ gap : 0.32304982 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.961712585710 @ Nuclear repulsion: 1.250000000000 @ Electronic energy: -9.211712585710 @ Final gradient norm: 0.000000187560 Date and time (Linux) : Wed Oct 9 17:21:36 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9931 -0.0277 -0.0925 0.0164 0.2281 -0.1735 -0.0000 2 Li :s -0.0109 0.4020 -0.0202 0.0309 0.9028 -0.5029 0.0000 3 Li :s -0.0020 0.0697 0.8611 -0.7769 -1.5123 0.3934 -0.0000 4 Li :pz -0.0190 0.3655 -0.1374 0.3617 -0.9772 -0.4575 -0.0000 5 Li :pz 0.0038 -0.0261 -0.5062 -1.0649 0.3943 0.2205 -0.0000 6 Li :dxx 0.0006 -0.0248 -0.0220 0.0172 0.1218 -0.2911 -0.5000 7 Li :dyy 0.0006 -0.0248 -0.0220 0.0172 0.1218 -0.2911 0.5000 8 Li :dzz -0.0047 0.0351 0.0315 0.0130 0.0811 0.4439 -0.0000 9 H :s 0.0143 0.7335 -0.1224 0.1603 -0.0047 0.1684 -0.0000 10 H :s 0.0139 -0.2536 -0.1172 0.3532 0.5202 0.0492 0.0000 11 H :pz -0.0009 -0.0215 0.0088 -0.0081 -0.0415 -0.0046 -0.0000 Orbital 8 9 10 11 1 Li :s -0.6922 -1.3876 -1.8789 2.0701 2 Li :s -3.1198 -2.6408 -5.1318 5.0324 3 Li :s -0.5033 0.3228 0.4230 -0.2697 4 Li :pz 0.3254 -2.3379 -2.8162 2.5323 5 Li :pz -0.1469 -0.0400 0.4224 -0.2860 6 Li :dxx 0.8842 0.1260 0.9755 -0.8089 7 Li :dyy 0.8842 0.1260 0.9755 -0.8089 8 Li :dzz 1.1026 -0.7451 -0.3189 -0.0001 9 H :s -0.7676 -1.4353 1.9278 -0.0473 10 H :s 0.5676 5.5111 2.1797 -3.8072 11 H :pz -0.0025 0.1414 0.0317 1.2232 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0607 -1.2722 0.1410 -0.2963 2 Li :px 0.9589 0.8519 -0.0446 0.1076 3 Li :dxz -0.0513 0.1066 0.9986 -0.3405 4 H :px 0.0100 -0.0079 -0.0162 1.0873 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0607 -1.2722 0.1410 -0.2963 2 Li :py 0.9589 0.8519 -0.0446 0.1076 3 Li :dyz -0.0513 0.1066 0.9986 -0.3405 4 H :py 0.0100 -0.0079 -0.0162 1.0873 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :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) : Wed Oct 9 17:21:36 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4322 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.9852409994923370 Iter. 1: Coupled cluster CC2 energy : -7.9852398176669581 Iter. 2: Coupled cluster CC2 energy : -7.9853171726093199 Iter. 3: Coupled cluster CC2 energy : -7.9853253814233698 Iter. 4: Coupled cluster CC2 energy : -7.9853237175788054 Iter. 5: Coupled cluster CC2 energy : -7.9853238599777354 Iter. 6: Coupled cluster CC2 energy : -7.9853238682577814 CC2 energy converged to within 0.10D-07 is -7.985323868258 Final 2-norm of the CC vector function: 6.48163791D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9617125857 Total MP2 energy: -7.9852409995 Total CC2 energy: -7.9853238683 +--------------------------------------------+ ! 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: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1503810069 4.0920753553 2 0.2557616173 6.9596276342 3 0.2896693373 7.8823036316 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.834942861405882 @@ 1 2 -7.729562250967630 @@ 1 3 -7.695654530941494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4024 % Double Excitation Contribution : 3.5976 % ||T1||/||T2|| : 5.1765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.930834 | | 1 1 | 3 1 | 3 | | 0.278659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087000 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.114093 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078232 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.039807 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.047531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1947 % Double Excitation Contribution : 2.8053 % ||T1||/||T2|| : 5.8862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.969176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050871 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117202 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053501 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.042536 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.040613 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.041695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.033498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0905 % Double Excitation Contribution : 3.9095 % ||T1||/||T2|| : 4.9577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.292045 | | 1 1 | 3 1 | 3 | | 0.924736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.094549 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.108914 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081083 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.042868 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.053319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039545 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1312050916 3.5702721588 2 0.2247330662 6.1152978102 3 0.2898038562 7.8859640765 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.854118776623158 @@ 1 2 -7.760590802016367 @@ 1 3 -7.695520012060745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5108 % Double Excitation Contribution (+/-): 0.0000 % / 0.4892 % ||T1||/||T2|| : 14.2621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.889625 | | 1 1 | 2 1 | 2 | | -0.337850 | | 1 1 | 3 1 | 3 | | 0.240302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038442 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036340 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.017546 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.019685 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.025315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3925 % Double Excitation Contribution (+/-): 0.0000 % / 0.6075 % ||T1||/||T2|| : 12.7913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.305147 | | 1 1 | 2 1 | 2 | | 0.908175 | | 1 1 | 3 1 | 3 | | 0.220193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054141 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017578 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025548 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.024332 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.024112 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.021831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0788 % Double Excitation Contribution (+/-): 0.0000 % / 0.9212 % ||T1||/||T2|| : 10.3708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.304461 | | 1 1 | 3 1 | 3 | | 0.936677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036034 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.037522 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051895 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040493 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.019798 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.020537 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.026120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019196 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1882457979 5.1224287333 2 0.2932881635 7.9807769011 3 0.4590697250 12.4919226659 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.797078070330439 @@ 2 2 -7.692035704761556 @@ 2 3 -7.526254143265185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6638 % Double Excitation Contribution : 4.3362 % ||T1||/||T2|| : 4.6970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.905573 | | 2 1 | 2 1 | 2 | | -0.366237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092704 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.117952 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.084284 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.043997 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.042651 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050207 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2270 % Double Excitation Contribution : 3.7730 % ||T1||/||T2|| : 5.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.366513 | | 2 1 | 2 1 | 2 | | 0.909142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069338 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.077943 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.087206 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.090159 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.040401 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.055822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0168 % Double Excitation Contribution : 2.9832 % ||T1||/||T2|| : 5.7027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.983437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042391 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.040491 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.056320 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.083900 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.071945 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.048293 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.043435 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.060245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034544 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1669148356 4.5419837225 2 0.2791877178 7.5970842567 3 0.4129353547 11.2365425906 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.818409032633267 @@ 2 2 -7.706136150423266 @@ 2 3 -7.572388513557232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4659 % Double Excitation Contribution (+/-): 0.0000 % / 0.5341 % ||T1||/||T2|| : 13.6469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.839341 | | 2 1 | 2 1 | 2 | | -0.501025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027971 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042422 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028613 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.017952 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.018810 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1850 % Double Excitation Contribution (+/-): 0.0000 % / 0.8150 % ||T1||/||T2|| : 11.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.525005 | | 2 1 | 2 1 | 2 | | 0.825389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027907 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040616 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025448 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.029507 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.040570 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027388 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.020782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4112 % Double Excitation Contribution (+/-): 0.0000 % / 0.5888 % ||T1||/||T2|| : 12.9932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.254289 | | 2 1 | 3 1 | 3 | | 0.960438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.020292 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018601 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.033207 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038747 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030794 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.017610 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.018930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1882457979 5.1224287333 2 0.2932881635 7.9807769011 3 0.4590697250 12.4919226659 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.797078070330439 @@ 3 2 -7.692035704761555 @@ 3 3 -7.526254143265185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6638 % Double Excitation Contribution : 4.3362 % ||T1||/||T2|| : 4.6970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.905573 | | 3 1 | 2 1 | 2 | | -0.366237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092704 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.117952 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.084284 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.043997 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.042651 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050207 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2270 % Double Excitation Contribution : 3.7730 % ||T1||/||T2|| : 5.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.366513 | | 3 1 | 2 1 | 2 | | 0.909142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069338 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.077943 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.087206 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.090159 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.040401 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.055822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0168 % Double Excitation Contribution : 2.9832 % ||T1||/||T2|| : 5.7027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.983437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042391 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.040491 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.056320 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.083900 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.071945 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.048293 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.043435 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.060245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034544 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1669148356 4.5419837225 2 0.2791877178 7.5970842567 3 0.4129353547 11.2365425906 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.818409032633268 @@ 3 2 -7.706136150423264 @@ 3 3 -7.572388513557232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4659 % Double Excitation Contribution (+/-): 0.0000 % / 0.5341 % ||T1||/||T2|| : 13.6469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.839341 | | 3 1 | 2 1 | 2 | | -0.501025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027971 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042422 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028613 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.017952 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.018810 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1850 % Double Excitation Contribution (+/-): 0.0000 % / 0.8150 % ||T1||/||T2|| : 11.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.525005 | | 3 1 | 2 1 | 2 | | 0.825389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027907 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040616 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025448 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.029507 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.040570 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027388 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.020782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4112 % Double Excitation Contribution (+/-): 0.0000 % / 0.5888 % ||T1||/||T2|| : 12.9932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.254289 | | 3 1 | 3 1 | 3 | | 0.960438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.020292 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018601 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.033207 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038747 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030794 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.017610 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.018930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015347 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4455679324 12.1245201991 2 0.7240448209 19.7022618080 3 0.8622593760 23.4632711690 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.539755935897361 @@ 4 2 -7.261279047313093 @@ 4 3 -7.123064492255622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5195 % Double Excitation Contribution : 4.4805 % ||T1||/||T2|| : 4.6173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977341 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.048393 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043549 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043549 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.054993 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.083375 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.097831 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097277 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.054867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.977341 Printed all double excitations greater than 0.042334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2028 % Double Excitation Contribution : 99.7972 % ||T1||/||T2|| : 0.0451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.045038 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009008 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707101 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4434141575 12.0659130032 2 0.7234244587 19.6853808933 3 0.8622598324 23.4632835874 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.541909710783718 @@ 4 2 -7.261899409530569 @@ 4 3 -7.123064035889961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4088 % Double Excitation Contribution (+/-): 0.0000 % / 0.5912 % ||T1||/||T2|| : 12.9674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.997040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.032877 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.044170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.036300 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.017061 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.020151 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.027074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0005 % Double Excitation Contribution (+/-): 0.0000 % / 99.9995 % ||T1||/||T2|| : 0.0021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.002138 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999998 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000428 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.9853238682577814 Iter. 1: Coupled cluster CCSD energy : -7.9913134287064516 Iter. 2: Coupled cluster CCSD energy : -7.9937982559283265 Iter. 3: Coupled cluster CCSD energy : -7.9939017390691518 Iter. 4: Coupled cluster CCSD energy : -7.9939547766526511 Iter. 5: Coupled cluster CCSD energy : -7.9939493032652535 Iter. 6: Coupled cluster CCSD energy : -7.9939484322691348 Iter. 7: Coupled cluster CCSD energy : -7.9939504564759192 Iter. 8: Coupled cluster CCSD energy : -7.9939509326007299 Iter. 9: Coupled cluster CCSD energy : -7.9939508641274992 Iter. 10: Coupled cluster CCSD energy : -7.9939508310751926 Iter. 11: Coupled cluster CCSD energy : -7.9939508309983536 CCSD energy converged to within 0.10D-07 is -7.993950830998 Final 2-norm of the CC vector function: 2.88024293D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9617125857 Total RSTAR energy: -7.9853238683 Total CCSD energy: -7.9939508310 +--------------------------------------------+ ! 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: 75 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 0.1413489612 3.8463008904 2 0.2463730206 6.7041509223 3 0.2830731715 7.7028128290 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.852601869817875 @@ 1 2 -7.747577810405870 @@ 1 3 -7.710877659505877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4464 % Double Excitation Contribution : 8.5536 % ||T1||/||T2|| : 3.2697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.903054 | | 1 1 | 3 1 | 3 | | 0.276040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109629 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.169000 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128789 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059565 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.078211 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.092070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.191255 Printed all double excitations greater than 0.058493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9159 % Double Excitation Contribution : 7.0841 % ||T1||/||T2|| : 3.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.942563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087998 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164872 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101344 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078460 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086359 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.081439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192786 Printed all double excitations greater than 0.053232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0248 % Double Excitation Contribution : 7.9752 % ||T1||/||T2|| : 3.3969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.298107 | | 1 1 | 3 1 | 3 | | 0.899057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.108715 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.152975 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.125746 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062268 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.078470 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.096073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056481 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1284220599 3.4945420119 2 0.2212581830 6.0207414281 3 0.2826200229 7.6904820286 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.865528771136584 @@ 1 2 -7.772692647966619 @@ 1 3 -7.711330808098126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7845 % Double Excitation Contribution (+/-): 0.0000 % / 1.2155 % ||T1||/||T2|| : 9.0150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.897052 | | 1 1 | 2 1 | 2 | | -0.306428 | | 1 1 | 3 1 | 3 | | 0.250570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057193 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.053484 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031219 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035791 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.044917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5403 % Double Excitation Contribution (+/-): 0.0000 % / 1.4597 % ||T1||/||T2|| : 8.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251698 | | 1 1 | 2 1 | 2 | | 0.921341 | | 1 1 | 3 1 | 3 | | 0.216861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075537 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045136 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034737 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040796 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.037625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8695 % Double Excitation Contribution (+/-): 0.0000 % / 2.1305 % ||T1||/||T2|| : 6.7778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.310579 | | 1 1 | 3 1 | 3 | | 0.926878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038669 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056948 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076760 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.063255 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.033118 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.039579 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.048956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029192 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1791822510 4.8757970756 2 0.2851947437 7.7605437465 3 0.4493305842 12.2269071646 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.814768579998709 @@ 2 2 -7.708756087260042 @@ 2 3 -7.544620246774465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.875597 | | 2 1 | 2 1 | 2 | | -0.372654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6049 % Double Excitation Contribution : 8.3951 % ||T1||/||T2|| : 3.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.380360 | | 2 1 | 2 1 | 2 | | 0.877429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8898 % Double Excitation Contribution : 8.1102 % ||T1||/||T2|| : 3.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.956016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191718 Printed all double excitations greater than 0.056957 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1619551391 4.4070235143 2 0.2731501211 7.4327928912 3 0.4066516725 11.0655548994 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.831995691919584 @@ 2 2 -7.720800709937370 @@ 2 3 -7.587299158521473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.0000 % / 1.6162 % ||T1||/||T2|| : 7.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.841166 | | 2 1 | 2 1 | 2 | | -0.491909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0561 % Double Excitation Contribution (+/-): 0.0000 % / 1.9439 % ||T1||/||T2|| : 7.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.509361 | | 2 1 | 2 1 | 2 | | 0.830765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2188 % Double Excitation Contribution (+/-): 0.0000 % / 1.7812 % ||T1||/||T2|| : 7.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.226858 | | 2 1 | 3 1 | 3 | | 0.961645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026692 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1791822510 4.8757970756 2 0.2851947437 7.7605437465 3 0.4493305842 12.2269071646 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.814768579998709 @@ 3 2 -7.708756087260042 @@ 3 3 -7.544620246774464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.875597 | | 3 1 | 2 1 | 2 | | -0.372654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6049 % Double Excitation Contribution : 8.3951 % ||T1||/||T2|| : 3.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.380360 | | 3 1 | 2 1 | 2 | | 0.877429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8898 % Double Excitation Contribution : 8.1102 % ||T1||/||T2|| : 3.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.956016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191718 Printed all double excitations greater than 0.056957 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1619551391 4.4070235143 2 0.2731501211 7.4327928912 3 0.4066516725 11.0655548994 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.831995691919584 @@ 3 2 -7.720800709937371 @@ 3 3 -7.587299158521475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.0000 % / 1.6162 % ||T1||/||T2|| : 7.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.841166 | | 3 1 | 2 1 | 2 | | -0.491909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0561 % Double Excitation Contribution (+/-): 0.0000 % / 1.9439 % ||T1||/||T2|| : 7.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.509361 | | 3 1 | 2 1 | 2 | | 0.830765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2188 % Double Excitation Contribution (+/-): 0.0000 % / 1.7812 % ||T1||/||T2|| : 7.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.226858 | | 3 1 | 3 1 | 3 | | 0.961645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026692 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4331781128 11.7873760575 2 0.6052743046 16.4703516541 3 0.7045323217 19.1712996953 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.560772718242673 @@ 4 2 -7.388676526428744 @@ 4 3 -7.289418509255608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3847 % Double Excitation Contribution : 10.6153 % ||T1||/||T2|| : 2.9018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067380 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.067380 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.080706 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110891 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.152580 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.126455 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.077450 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.097949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189087 Printed all double excitations greater than 0.065162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1694 % Double Excitation Contribution : 98.8306 % ||T1||/||T2|| : 0.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.108140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.525557 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.449685 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.243765 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.449685 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.275226 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.243765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.108140 Printed all double excitations greater than 0.198827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.633382 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.300611 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633382 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.300610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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 0.4341028883 11.8125404811 2 0.5873665868 15.9830578656 3 0.7095051108 19.3066161680 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.559847942666086 @@ 4 2 -7.406584244193976 @@ 4 3 -7.284445720232806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9924 % Double Excitation Contribution (+/-): 0.0000 % / 2.0076 % ||T1||/||T2|| : 6.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058974 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080473 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.065502 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.032589 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.040781 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.051406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.989911 Printed all double excitations greater than 0.028338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512261 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.452922 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.259506 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.452912 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.318758 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.259520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2064 % Double Excitation Contribution (+/-): 0.0000 % / 99.7936 % ||T1||/||T2|| : 0.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.045435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.631748 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.297237 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.631738 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.297254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.009087 Printed all double excitations greater than 0.199793 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.9939508309983536 Iter. 1: Coupled cluster CC3 energy : -7.9939508351375972 CC3 energy converged to within 0.10D-07 is -7.993950835138 Final 2-norm of the CC vector function: 1.00793716D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9617125857 Total RSTAR energy: -7.9939508310 Total CC3 energy: -7.9939508351 +--------------------------------------------+ ! 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: 75 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= 0.283073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1413489675 3.8463010621 2 0.2463730203 6.7041509153 3 0.2830731747 7.7028129150 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.852601867644209 @@ 1 2 -7.747577814803085 @@ 1 3 -7.710877660485509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4464 % Double Excitation Contribution : 8.5536 % ||T1||/||T2|| : 3.2697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.903054 | | 1 1 | 3 1 | 3 | | 0.276040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109629 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.169000 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128789 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059565 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.078211 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.092070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.191255 Printed all double excitations greater than 0.058493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9159 % Double Excitation Contribution : 7.0841 % ||T1||/||T2|| : 3.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.942563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087998 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164872 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101344 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078460 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086359 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.081439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192786 Printed all double excitations greater than 0.053232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0248 % Double Excitation Contribution : 7.9752 % ||T1||/||T2|| : 3.3969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.298107 | | 1 1 | 3 1 | 3 | | 0.899057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.108715 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.152975 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.125746 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062268 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.078470 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.096073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056481 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= 0.283073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141349 3.846301 2 0.246373 6.704151 3 0.283073 7.702813 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.710877660485509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4464 % Double Excitation Contribution : 8.5536 % ||T1||/||T2|| : 3.2697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.903054 | | 1 1 | 3 1 | 3 | | 0.276040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109629 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.169000 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128789 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059565 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.078211 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.092070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.191255 Printed all double excitations greater than 0.058493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9159 % Double Excitation Contribution : 7.0841 % ||T1||/||T2|| : 3.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.942563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087998 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164872 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101344 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078460 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086359 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.081439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192786 Printed all double excitations greater than 0.053232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0248 % Double Excitation Contribution : 7.9752 % ||T1||/||T2|| : 3.3969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.298107 | | 1 1 | 3 1 | 3 | | 0.899057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.108715 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.152975 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.125746 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062268 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.078470 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.096073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056481 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= 0.246373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141349 3.846301 2 0.246373 6.704151 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.747577814803085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4464 % Double Excitation Contribution : 8.5536 % ||T1||/||T2|| : 3.2697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.903054 | | 1 1 | 3 1 | 3 | | 0.276040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109629 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.169000 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128789 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059565 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.078211 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.092070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.191255 Printed all double excitations greater than 0.058493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9159 % Double Excitation Contribution : 7.0841 % ||T1||/||T2|| : 3.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.942563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087998 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164872 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101344 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078460 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086359 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.081439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192786 Printed all double excitations greater than 0.053232 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141349 3.846301 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.852601867644209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4464 % Double Excitation Contribution : 8.5536 % ||T1||/||T2|| : 3.2697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.903054 | | 1 1 | 3 1 | 3 | | 0.276040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109629 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.169000 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128789 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059565 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.078211 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.092070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.191255 Printed all double excitations greater than 0.058493 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.282620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284220601 3.4945420198 2 0.2212581891 6.0207415937 3 0.2826200260 7.6904821142 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.865528774988426 @@ 1 2 -7.772692646019627 @@ 1 3 -7.711330809090009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7845 % Double Excitation Contribution (+/-): 0.0000 % / 1.2155 % ||T1||/||T2|| : 9.0150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.897052 | | 1 1 | 2 1 | 2 | | -0.306428 | | 1 1 | 3 1 | 3 | | 0.250570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057193 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.053484 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031219 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035791 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.044917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5403 % Double Excitation Contribution (+/-): 0.0000 % / 1.4597 % ||T1||/||T2|| : 8.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251698 | | 1 1 | 2 1 | 2 | | 0.921341 | | 1 1 | 3 1 | 3 | | 0.216861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075537 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045136 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034737 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040796 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.037625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8695 % Double Excitation Contribution (+/-): 0.0000 % / 2.1305 % ||T1||/||T2|| : 6.7778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.310579 | | 1 1 | 3 1 | 3 | | 0.926878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038669 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056948 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076760 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.063255 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.033118 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.039579 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.048956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029192 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= 0.282620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128422 3.494542 2 0.221258 6.020742 3 0.282620 7.690482 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.711330809090009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7845 % Double Excitation Contribution (+/-): 0.0000 % / 1.2155 % ||T1||/||T2|| : 9.0150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.897052 | | 1 1 | 2 1 | 2 | | -0.306428 | | 1 1 | 3 1 | 3 | | 0.250570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057193 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.053484 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031219 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035791 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.044917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5403 % Double Excitation Contribution (+/-): 0.0000 % / 1.4597 % ||T1||/||T2|| : 8.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251698 | | 1 1 | 2 1 | 2 | | 0.921341 | | 1 1 | 3 1 | 3 | | 0.216861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075537 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045136 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034737 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040796 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.037625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8695 % Double Excitation Contribution (+/-): 0.0000 % / 2.1305 % ||T1||/||T2|| : 6.7778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.310579 | | 1 1 | 3 1 | 3 | | 0.926878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038669 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056948 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076760 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.063255 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.033118 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.039579 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.048956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029192 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= 0.221258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128422 3.494542 2 0.221258 6.020742 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.772692646019627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7845 % Double Excitation Contribution (+/-): 0.0000 % / 1.2155 % ||T1||/||T2|| : 9.0150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.897052 | | 1 1 | 2 1 | 2 | | -0.306428 | | 1 1 | 3 1 | 3 | | 0.250570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057193 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.053484 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031219 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035791 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.044917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5403 % Double Excitation Contribution (+/-): 0.0000 % / 1.4597 % ||T1||/||T2|| : 8.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251698 | | 1 1 | 2 1 | 2 | | 0.921341 | | 1 1 | 3 1 | 3 | | 0.216861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075537 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045136 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034737 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040796 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.037625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024163 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128422 3.494542 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.865528774988426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7845 % Double Excitation Contribution (+/-): 0.0000 % / 1.2155 % ||T1||/||T2|| : 9.0150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.897052 | | 1 1 | 2 1 | 2 | | -0.306428 | | 1 1 | 3 1 | 3 | | 0.250570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057193 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.053484 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031219 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035791 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.044917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022050 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.449331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1791822538 4.8757971509 2 0.2851947467 7.7605438258 3 0.4493305868 12.2269072355 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.814768581369883 @@ 2 2 -7.708756088486249 @@ 2 3 -7.544620248308873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.875597 | | 2 1 | 2 1 | 2 | | -0.372654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6049 % Double Excitation Contribution : 8.3951 % ||T1||/||T2|| : 3.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.380360 | | 2 1 | 2 1 | 2 | | 0.877429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8898 % Double Excitation Contribution : 8.1102 % ||T1||/||T2|| : 3.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.956016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191718 Printed all double excitations greater than 0.056957 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= 0.449331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179182 4.875797 2 0.285195 7.760544 3 0.449331 12.226907 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.544620248308873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.875597 | | 2 1 | 2 1 | 2 | | -0.372654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6049 % Double Excitation Contribution : 8.3951 % ||T1||/||T2|| : 3.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.380360 | | 2 1 | 2 1 | 2 | | 0.877429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8898 % Double Excitation Contribution : 8.1102 % ||T1||/||T2|| : 3.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.956016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191718 Printed all double excitations greater than 0.056957 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= 0.285195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179182 4.875797 2 0.285195 7.760544 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.708756088486249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.875597 | | 2 1 | 2 1 | 2 | | -0.372654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6049 % Double Excitation Contribution : 8.3951 % ||T1||/||T2|| : 3.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.380360 | | 2 1 | 2 1 | 2 | | 0.877429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057948 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179182 4.875797 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.814768581369883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.875597 | | 2 1 | 2 1 | 2 | | -0.372654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.406652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1619551422 4.4070235999 2 0.2731501240 7.4327929720 3 0.4066516763 11.0655550040 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.831995692911748 @@ 2 2 -7.720800711105569 @@ 2 3 -7.587299158817042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.0000 % / 1.6162 % ||T1||/||T2|| : 7.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.841166 | | 2 1 | 2 1 | 2 | | -0.491909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0561 % Double Excitation Contribution (+/-): 0.0000 % / 1.9439 % ||T1||/||T2|| : 7.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.509361 | | 2 1 | 2 1 | 2 | | 0.830765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2188 % Double Excitation Contribution (+/-): 0.0000 % / 1.7812 % ||T1||/||T2|| : 7.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.226858 | | 2 1 | 3 1 | 3 | | 0.961645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026692 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= 0.406652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161955 4.407024 2 0.273150 7.432793 3 0.406652 11.065555 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 -7.587299158817042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.0000 % / 1.6162 % ||T1||/||T2|| : 7.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.841166 | | 2 1 | 2 1 | 2 | | -0.491909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0561 % Double Excitation Contribution (+/-): 0.0000 % / 1.9439 % ||T1||/||T2|| : 7.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.509361 | | 2 1 | 2 1 | 2 | | 0.830765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2188 % Double Excitation Contribution (+/-): 0.0000 % / 1.7812 % ||T1||/||T2|| : 7.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.226858 | | 2 1 | 3 1 | 3 | | 0.961645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026692 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= 0.273150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161955 4.407024 2 0.273150 7.432793 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.720800711105569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.0000 % / 1.6162 % ||T1||/||T2|| : 7.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.841166 | | 2 1 | 2 1 | 2 | | -0.491909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0561 % Double Excitation Contribution (+/-): 0.0000 % / 1.9439 % ||T1||/||T2|| : 7.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.509361 | | 2 1 | 2 1 | 2 | | 0.830765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027885 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161955 4.407024 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.831995692911748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.0000 % / 1.6162 % ||T1||/||T2|| : 7.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.841166 | | 2 1 | 2 1 | 2 | | -0.491909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.449331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1791822538 4.8757971509 2 0.2851947467 7.7605438258 3 0.4493305868 12.2269072355 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.814768581369883 @@ 3 2 -7.708756088486249 @@ 3 3 -7.544620248308873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.875597 | | 3 1 | 2 1 | 2 | | -0.372654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6049 % Double Excitation Contribution : 8.3951 % ||T1||/||T2|| : 3.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.380360 | | 3 1 | 2 1 | 2 | | 0.877429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8898 % Double Excitation Contribution : 8.1102 % ||T1||/||T2|| : 3.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.956016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191718 Printed all double excitations greater than 0.056957 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= 0.449331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179182 4.875797 2 0.285195 7.760544 3 0.449331 12.226907 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.544620248308873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.875597 | | 3 1 | 2 1 | 2 | | -0.372654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6049 % Double Excitation Contribution : 8.3951 % ||T1||/||T2|| : 3.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.380360 | | 3 1 | 2 1 | 2 | | 0.877429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8898 % Double Excitation Contribution : 8.1102 % ||T1||/||T2|| : 3.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.956016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191718 Printed all double excitations greater than 0.056957 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= 0.285195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179182 4.875797 2 0.285195 7.760544 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.708756088486250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.875597 | | 3 1 | 2 1 | 2 | | -0.372654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6049 % Double Excitation Contribution : 8.3951 % ||T1||/||T2|| : 3.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.380360 | | 3 1 | 2 1 | 2 | | 0.877429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057948 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179182 4.875797 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.814768581369883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.875597 | | 3 1 | 2 1 | 2 | | -0.372654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.406652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1619551422 4.4070235999 2 0.2731501240 7.4327929720 3 0.4066516763 11.0655550040 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.831995692911748 @@ 3 2 -7.720800711105569 @@ 3 3 -7.587299158817042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.0000 % / 1.6162 % ||T1||/||T2|| : 7.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.841166 | | 3 1 | 2 1 | 2 | | -0.491909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0561 % Double Excitation Contribution (+/-): 0.0000 % / 1.9439 % ||T1||/||T2|| : 7.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.509361 | | 3 1 | 2 1 | 2 | | 0.830765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2188 % Double Excitation Contribution (+/-): 0.0000 % / 1.7812 % ||T1||/||T2|| : 7.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.226858 | | 3 1 | 3 1 | 3 | | 0.961645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026692 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= 0.406652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161955 4.407024 2 0.273150 7.432793 3 0.406652 11.065555 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 -7.587299158817042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.0000 % / 1.6162 % ||T1||/||T2|| : 7.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.841166 | | 3 1 | 2 1 | 2 | | -0.491909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0561 % Double Excitation Contribution (+/-): 0.0000 % / 1.9439 % ||T1||/||T2|| : 7.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.509361 | | 3 1 | 2 1 | 2 | | 0.830765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2188 % Double Excitation Contribution (+/-): 0.0000 % / 1.7812 % ||T1||/||T2|| : 7.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.226858 | | 3 1 | 3 1 | 3 | | 0.961645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026692 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= 0.273150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161955 4.407024 2 0.273150 7.432793 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.720800711105570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.0000 % / 1.6162 % ||T1||/||T2|| : 7.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.841166 | | 3 1 | 2 1 | 2 | | -0.491909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0561 % Double Excitation Contribution (+/-): 0.0000 % / 1.9439 % ||T1||/||T2|| : 7.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.509361 | | 3 1 | 2 1 | 2 | | 0.830765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027885 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161955 4.407024 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.831995692911748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.0000 % / 1.6162 % ||T1||/||T2|| : 7.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.841166 | | 3 1 | 2 1 | 2 | | -0.491909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.704532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4331781156 11.7873761354 2 0.6052743087 16.4703517658 3 0.7045323259 19.1712998079 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.560772719521786 @@ 4 2 -7.388676526463056 @@ 4 3 -7.289418509255606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3847 % Double Excitation Contribution : 10.6153 % ||T1||/||T2|| : 2.9018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067380 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.067380 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.080706 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110891 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.152580 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.126455 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.077450 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.097949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.945435 Printed all double excitations greater than 0.065162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1694 % Double Excitation Contribution : 98.8306 % ||T1||/||T2|| : 0.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.108140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.525557 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.449685 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.243765 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.449685 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.275226 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.243765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.108140 Printed all double excitations greater than 0.198827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.633382 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.300611 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633382 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.300610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.704532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433178 11.787376 2 0.605274 16.470352 3 0.704532 19.171300 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.289418509255606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3847 % Double Excitation Contribution : 10.6153 % ||T1||/||T2|| : 2.9018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067380 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.067380 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.080706 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110891 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.152580 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.126455 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.077450 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.097949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.945435 Printed all double excitations greater than 0.065162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1694 % Double Excitation Contribution : 98.8306 % ||T1||/||T2|| : 0.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.108140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.525557 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.449685 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.243765 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.449685 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.275226 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.243765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.108140 Printed all double excitations greater than 0.198827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.633382 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.300611 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633382 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.300610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.605274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433178 11.787376 2 0.605274 16.470352 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.388676526463056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3847 % Double Excitation Contribution : 10.6153 % ||T1||/||T2|| : 2.9018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067380 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.067380 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.080706 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110891 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.152580 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.126455 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.077450 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.097949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.945435 Printed all double excitations greater than 0.065162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1694 % Double Excitation Contribution : 98.8306 % ||T1||/||T2|| : 0.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.108140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.525557 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.449685 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.243765 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.449685 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.275226 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.243765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.108140 Printed all double excitations greater than 0.198827 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433178 11.787376 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 -7.560772719521786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3847 % Double Excitation Contribution : 10.6153 % ||T1||/||T2|| : 2.9018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067380 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.067380 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.080706 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110891 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.152580 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.126455 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.077450 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.097949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.945435 Printed all double excitations greater than 0.065162 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.709505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4341028917 11.8125405723 2 0.5873665909 15.9830579783 3 0.7095051149 19.3066162808 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.559847943450947 @@ 4 2 -7.406584244193974 @@ 4 3 -7.284445720224055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9924 % Double Excitation Contribution (+/-): 0.0000 % / 2.0076 % ||T1||/||T2|| : 6.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058974 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080473 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.065502 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.032589 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.040781 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.051406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.989911 Printed all double excitations greater than 0.028338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512261 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.452922 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.259506 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.452912 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.318758 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.259520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2064 % Double Excitation Contribution (+/-): 0.0000 % / 99.7936 % ||T1||/||T2|| : 0.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.045435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.631748 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.297237 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.631738 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.297254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.009087 Printed all double excitations greater than 0.199793 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= 0.709505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434103 11.812541 2 0.587367 15.983058 3 0.709505 19.306616 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.284445720224056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9924 % Double Excitation Contribution (+/-): 0.0000 % / 2.0076 % ||T1||/||T2|| : 6.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058974 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080473 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.065502 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.032589 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.040781 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.051406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.989911 Printed all double excitations greater than 0.028338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512261 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.452922 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.259506 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.452912 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.318758 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.259520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2064 % Double Excitation Contribution (+/-): 0.0000 % / 99.7936 % ||T1||/||T2|| : 0.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.045435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.631748 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.297237 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.631738 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.297254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.009087 Printed all double excitations greater than 0.199793 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= 0.587367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434103 11.812541 2 0.587367 15.983058 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.406584244193974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9924 % Double Excitation Contribution (+/-): 0.0000 % / 2.0076 % ||T1||/||T2|| : 6.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058974 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080473 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.065502 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.032589 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.040781 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.051406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.989911 Printed all double excitations greater than 0.028338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512261 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.452922 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.259506 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.452912 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.318758 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.259520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434103 11.812541 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.559847943450947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9924 % Double Excitation Contribution (+/-): 0.0000 % / 2.0076 % ||T1||/||T2|| : 6.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058974 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080473 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.065502 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.032589 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.040781 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.051406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.989911 Printed all double excitations greater than 0.028338 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9617125857 Total MP2 energy: -7.9852409995 Total CC2 energy: -7.9853238683 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1503810 | 4.09208 | 33004.816 | 96.40 | | ^1A1 | 2 | 0.2557616 | 6.95963 | 56133.186 | 97.19 | | ^1A1 | 3 | 0.2896693 | 7.88230 | 63575.070 | 96.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1312051 | 3.57027 | 28796.189 | 99.51 | | ^3A1 | 2 | 0.2247331 | 6.11530 | 49323.206 | 99.39 | | ^3A1 | 3 | 0.2898039 | 7.88596 | 63604.594 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1882458 | 5.12243 | 41315.177 | 95.66 | | ^1B1 | 2 | 0.2932882 | 7.98078 | 64369.311 | 96.23 | | ^1B1 | 3 | 0.4590697 | 12.49192 | 100754.158 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1669148 | 4.54198 | 36633.572 | 99.47 | | ^3B1 | 2 | 0.2791877 | 7.59708 | 61274.621 | 99.19 | | ^3B1 | 3 | 0.4129354 | 11.23654 | 90628.834 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1882458 | 5.12243 | 41315.177 | 95.66 | | ^1B2 | 2 | 0.2932882 | 7.98078 | 64369.311 | 96.23 | | ^1B2 | 3 | 0.4590697 | 12.49192 | 100754.158 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1669148 | 4.54198 | 36633.572 | 99.47 | | ^3B2 | 2 | 0.2791877 | 7.59708 | 61274.621 | 99.19 | | ^3B2 | 3 | 0.4129354 | 11.23654 | 90628.834 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4455679 | 12.12452 | 97790.857 | 95.52 | | ^1A2 | 2 | 0.7240448 | 19.70226 | 158909.469 | 0.20 | | ^1A2 | 3 | 0.8622594 | 23.46327 | 189244.057 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4434142 | 12.06591 | 97318.158 | 99.41 | | ^3A2 | 2 | 0.7234245 | 19.68538 | 158773.315 | 0.00 | | ^3A2 | 3 | 0.8622598 | 23.46328 | 189244.157 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8349428614 2 ^1A1 -7.7295622510 3 ^1A1 -7.6956545309 1 ^3A1 -7.8541187766 2 ^3A1 -7.7605908020 3 ^3A1 -7.6955200121 1 ^1B1 -7.7970780703 2 ^1B1 -7.6920357048 3 ^1B1 -7.5262541433 1 ^3B1 -7.8184090326 2 ^3B1 -7.7061361504 3 ^3B1 -7.5723885136 1 ^1B2 -7.7970780703 2 ^1B2 -7.6920357048 3 ^1B2 -7.5262541433 1 ^3B2 -7.8184090326 2 ^3B2 -7.7061361504 3 ^3B2 -7.5723885136 1 ^1A2 -7.5397559359 2 ^1A2 -7.2612790473 3 ^1A2 -7.1230644923 1 ^3A2 -7.5419097108 2 ^3A2 -7.2618994095 3 ^3A2 -7.1230640359 Total SCF energy: -7.9617125857 Total RSTAR energy: -7.9853238683 Total CCSD energy: -7.9939508310 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1413490 | 3.84630 | 31022.511 | 91.45 | | ^1A1 | 2 | 0.2463730 | 6.70415 | 54072.627 | 92.92 | | ^1A1 | 3 | 0.2830732 | 7.70281 | 62127.379 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1284221 | 3.49454 | 28185.384 | 98.78 | | ^3A1 | 2 | 0.2212582 | 6.02074 | 48560.558 | 98.54 | | ^3A1 | 3 | 0.2826200 | 7.69048 | 62027.925 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1791823 | 4.87580 | 39325.958 | 90.86 | | ^1B1 | 2 | 0.2851947 | 7.76054 | 62593.011 | 91.60 | | ^1B1 | 3 | 0.4493306 | 12.22691 | 98616.663 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1619551 | 4.40702 | 35545.044 | 98.38 | | ^3B1 | 2 | 0.2731501 | 7.43279 | 59949.522 | 98.06 | | ^3B1 | 3 | 0.4066517 | 11.06555 | 89249.725 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1791823 | 4.87580 | 39325.958 | 90.86 | | ^1B2 | 2 | 0.2851947 | 7.76054 | 62593.011 | 91.60 | | ^1B2 | 3 | 0.4493306 | 12.22691 | 98616.663 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1619551 | 4.40702 | 35545.044 | 98.38 | | ^3B2 | 2 | 0.2731501 | 7.43279 | 59949.522 | 98.06 | | ^3B2 | 3 | 0.4066517 | 11.06555 | 89249.725 | 98.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4331781 | 11.78738 | 95071.606 | 89.38 | | ^1A2 | 2 | 0.6052743 | 16.47035 | 132842.354 | 1.17 | | ^1A2 | 3 | 0.7045323 | 19.17130 | 154626.970 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4341029 | 11.81254 | 95274.571 | 97.99 | | ^3A2 | 2 | 0.5873666 | 15.98306 | 128912.064 | 0.00 | | ^3A2 | 3 | 0.7095051 | 19.30662 | 155718.371 | 0.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8526018698 2 ^1A1 -7.7475778104 3 ^1A1 -7.7108776595 1 ^3A1 -7.8655287711 2 ^3A1 -7.7726926480 3 ^3A1 -7.7113308081 1 ^1B1 -7.8147685800 2 ^1B1 -7.7087560873 3 ^1B1 -7.5446202468 1 ^3B1 -7.8319956919 2 ^3B1 -7.7208007099 3 ^3B1 -7.5872991585 1 ^1B2 -7.8147685800 2 ^1B2 -7.7087560873 3 ^1B2 -7.5446202468 1 ^3B2 -7.8319956919 2 ^3B2 -7.7208007099 3 ^3B2 -7.5872991585 1 ^1A2 -7.5607727182 2 ^1A2 -7.3886765264 3 ^1A2 -7.2894185093 1 ^3A2 -7.5598479427 2 ^3A2 -7.4065842442 3 ^3A2 -7.2844457202 Total SCF energy: -7.9617125857 Total RSTAR energy: -7.9939508310 Total CC3 energy: -7.9939508351 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1413490 | 3.84630 | 31022.512 | 91.45 | | ^1A1 | 2 | 0.2463730 | 6.70415 | 54072.627 | 92.92 | | ^1A1 | 3 | 0.2830732 | 7.70281 | 62127.380 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1284221 | 3.49454 | 28185.384 | 98.78 | | ^3A1 | 2 | 0.2212582 | 6.02074 | 48560.559 | 98.54 | | ^3A1 | 3 | 0.2826200 | 7.69048 | 62027.925 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1791823 | 4.87580 | 39325.959 | 90.86 | | ^1B1 | 2 | 0.2851947 | 7.76054 | 62593.011 | 91.60 | | ^1B1 | 3 | 0.4493306 | 12.22691 | 98616.664 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1619551 | 4.40702 | 35545.045 | 98.38 | | ^3B1 | 2 | 0.2731501 | 7.43279 | 59949.522 | 98.06 | | ^3B1 | 3 | 0.4066517 | 11.06556 | 89249.726 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1791823 | 4.87580 | 39325.959 | 90.86 | | ^1B2 | 2 | 0.2851947 | 7.76054 | 62593.011 | 91.60 | | ^1B2 | 3 | 0.4493306 | 12.22691 | 98616.664 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1619551 | 4.40702 | 35545.045 | 98.38 | | ^3B2 | 2 | 0.2731501 | 7.43279 | 59949.522 | 98.06 | | ^3B2 | 3 | 0.4066517 | 11.06556 | 89249.726 | 98.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4331781 | 11.78738 | 95071.606 | 89.38 | | ^1A2 | 2 | 0.6052743 | 16.47035 | 132842.355 | 1.17 | | ^1A2 | 3 | 0.7045323 | 19.17130 | 154626.971 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4341029 | 11.81254 | 95274.571 | 97.99 | | ^3A2 | 2 | 0.5873666 | 15.98306 | 128912.065 | 0.00 | | ^3A2 | 3 | 0.7095051 | 19.30662 | 155718.372 | 0.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8526018676 2 ^1A1 -7.7475778148 3 ^1A1 -7.7108776605 1 ^3A1 -7.8655287750 2 ^3A1 -7.7726926460 3 ^3A1 -7.7113308091 1 ^1B1 -7.8147685814 2 ^1B1 -7.7087560885 3 ^1B1 -7.5446202483 1 ^3B1 -7.8319956929 2 ^3B1 -7.7208007111 3 ^3B1 -7.5872991588 1 ^1B2 -7.8147685814 2 ^1B2 -7.7087560885 3 ^1B2 -7.5446202483 1 ^3B2 -7.8319956929 2 ^3B2 -7.7208007111 3 ^3B2 -7.5872991588 1 ^1A2 -7.5607727195 2 ^1A2 -7.3886765265 3 ^1A2 -7.2894185093 1 ^3A2 -7.5598479435 2 ^3A2 -7.4065842442 3 ^3A2 -7.2844457202 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 113.205 15.793 Date and time (Linux) : Wed Oct 9 17:21:52 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 53 seconds Total wall time used in DALTON: 15.84 seconds Date and time (Linux) : Wed Oct 9 17:21:52 2019 Host name : nazare078.cluster