************************************************************************ *************** 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 17:18:49 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 -0.16328518 Isotope 1 1 : 0.00000000 0.00000000 1.13671482 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 -0.1632851768 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.417044 0.000000 1.000000 0.000000 IC 0.417044 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1211811.11 MHz ( 40.421667 cm-1) @ Nuclear repulsion energy : 2.307692307692 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 0.64685929 1.64415222 5.48430147 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: 0.01 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 -2.584574 -0.495387 -0.153253 -0.070786 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 17:18:49 2019 Host name : nazare020.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 -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 -7.52870934989 8.98D-01 -7.53D+00 2 0 0 0 Virial theorem: -V/T = 1.826370 @ MULPOP Li 0.49; H -0.49; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.58131839595 2.06D-01 -5.26D-02 2 0 0 0 Virial theorem: -V/T = 1.872232 @ MULPOP Li -0.56; H 0.56; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.58848967358 5.95D-02 -7.17D-03 2 0 0 0 Virial theorem: -V/T = 1.879898 @ MULPOP Li -0.81; H 0.81; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.59018011791 2.50D-02 -1.69D-03 2 0 0 0 Virial theorem: -V/T = 1.881227 @ MULPOP Li -0.83; H 0.83; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.59065420617 5.63D-03 -4.74D-04 2 0 0 0 Virial theorem: -V/T = 1.881647 @ MULPOP Li -0.84; H 0.84; ----------------------------------------------------------------------------- @ 6 -7.59068314685 1.04D-03 -2.89D-05 2 0 0 0 Virial theorem: -V/T = 1.881681 @ MULPOP Li -0.84; H 0.84; ----------------------------------------------------------------------------- @ 7 -7.59068401944 8.69D-05 -8.73D-07 2 0 0 0 Virial theorem: -V/T = 1.881708 @ MULPOP Li -0.84; H 0.84; ----------------------------------------------------------------------------- @ 8 -7.59068402248 9.14D-06 -3.03D-09 2 0 0 0 Virial theorem: -V/T = 1.881709 @ MULPOP Li -0.84; H 0.84; ----------------------------------------------------------------------------- @ 9 -7.59068402250 9.39D-07 -2.28D-11 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.590684022502 9.39D-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 -2.57918376 -0.30196680 0.00322665 0.08950315 0.13787135 0.34977877 0.37211626 0.65103619 0.83530385 1.63512129 3.18099501 2 B1 0.04469520 0.17054779 0.37063191 1.62400242 3 B2 0.04469520 0.17054779 0.37063191 1.62400242 4 A2 0.37211626 E(LUMO) : 0.00322665 au (symmetry 1) - E(HOMO) : -0.30196680 au (symmetry 1) ------------------------------------------ gap : 0.30519345 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: -7.590684022502 @ Nuclear repulsion: 2.307692307692 @ Electronic energy: -9.898376330194 @ Final gradient norm: 0.000000939174 Date and time (Linux) : Wed Oct 9 17:18:49 2019 Host name : nazare020.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 1.0003 0.0514 -0.0487 0.0884 -0.1194 0.0455 0.0000 2 Li :s 0.0418 1.0119 -0.0204 0.2925 -0.7187 0.2263 0.0000 3 Li :s -0.0159 -0.0743 0.8919 -0.6621 1.5170 0.2077 -0.0000 4 Li :pz 0.0247 0.6284 -0.2426 0.6286 0.8208 -0.0968 0.0000 5 Li :pz -0.0005 -0.1046 -0.4616 -1.1128 -0.3385 0.1325 0.0000 6 Li :dxx 0.0031 -0.0524 -0.0390 -0.0191 -0.1490 -0.3737 -0.5000 7 Li :dyy 0.0031 -0.0524 -0.0390 -0.0191 -0.1490 -0.3737 0.5000 8 Li :dzz 0.0092 0.0063 -0.0048 0.0313 -0.1777 0.4761 -0.0000 9 H :s 0.1153 0.9190 -0.2205 0.2295 -0.1437 0.2624 0.0000 10 H :s -0.1410 -0.8541 0.0581 -0.1563 -0.3128 -0.4283 -0.0000 11 H :pz -0.0127 -0.0258 0.0183 -0.0253 0.0463 -0.0272 -0.0000 Orbital 8 9 10 11 1 Li :s -0.2428 0.0141 -3.3842 5.6344 2 Li :s -2.0424 -0.2558 -9.6615 12.4112 3 Li :s -0.6151 -0.3623 1.2106 -1.4166 4 Li :pz 0.6017 0.0929 -2.7391 3.1382 5 Li :pz -0.2477 0.2591 0.4791 -0.5249 6 Li :dxx 0.6922 0.5366 1.2960 -1.6286 7 Li :dyy 0.6922 0.5366 1.2960 -1.6286 8 Li :dzz 0.9239 0.4705 0.5524 -1.0904 9 H :s -0.8743 2.5489 0.0137 -0.5334 10 H :s 0.3747 -3.7558 5.5636 -6.7447 11 H :pz -0.0591 -0.1048 1.0963 0.7578 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0830 1.2765 0.1184 -0.5221 2 Li :px 0.9426 -0.8755 -0.0287 0.2308 3 Li :dxz -0.0565 -0.0846 0.9973 -0.2996 4 H :px 0.0191 -0.0039 -0.0086 1.1263 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0830 1.2765 0.1184 -0.5221 2 Li :py 0.9426 -0.8755 -0.0287 0.2308 3 Li :dyz -0.0565 -0.0846 0.9973 -0.2996 4 H :py 0.0191 -0.0039 -0.0086 1.1263 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 17:18:49 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.6255585471707894 Iter. 1: Coupled cluster CC2 energy : -7.6255570110287163 Iter. 2: Coupled cluster CC2 energy : -7.6256868934574822 Iter. 3: Coupled cluster CC2 energy : -7.6256953878079496 Iter. 4: Coupled cluster CC2 energy : -7.6256907573114514 Iter. 5: Coupled cluster CC2 energy : -7.6256916230655731 Iter. 6: Coupled cluster CC2 energy : -7.6256917110838547 Iter. 7: Coupled cluster CC2 energy : -7.6256916188049058 Iter. 8: Coupled cluster CC2 energy : -7.6256916186365311 CC2 energy converged to within 0.10D-07 is -7.625691618637 Final 2-norm of the CC vector function: 9.23174799D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5906840225 Total MP2 energy: -7.6255585472 Total CC2 energy: -7.6256916186 +--------------------------------------------+ ! 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: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1105977965 3.0095191340 2 0.2350417146 6.3958104020 3 0.2538939890 6.9088068839 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.515093822111652 @@ 1 2 -7.390649904011288 @@ 1 3 -7.371797629613108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1001 % Double Excitation Contribution : 2.8999 % ||T1||/||T2|| : 5.7866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.902617 | | 1 1 | 3 2 | 12 | | -0.344215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.073348 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090493 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.073329 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.055696 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.036308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9468 % Double Excitation Contribution : 3.0532 % ||T1||/||T2|| : 5.6349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.967260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.046853 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.108614 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.039455 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053176 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.073339 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.045900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0540 % Double Excitation Contribution : 3.9460 % ||T1||/||T2|| : 4.9338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.347434 | | 1 1 | 3 2 | 12 | | 0.911176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.046987 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.053287 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.091070 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.094702 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.072777 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062461 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.048950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.196014 Printed all double excitations greater than 0.039729 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0889777357 2.4212073531 2 0.2051848770 5.5833645209 3 0.2521096411 6.8602523067 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.536713882904793 @@ 1 2 -7.420506741680899 @@ 1 3 -7.373581977546452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5643 % Double Excitation Contribution (+/-): 0.0069 % / 0.4288 % ||T1||/||T2|| : 15.1168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.869325 | | 1 1 | 2 2 | 11 | | -0.353876 | | 1 1 | 3 2 | 12 | | -0.293384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.028595 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.033107 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027457 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.021871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199564 Printed all double excitations greater than 0.013201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3173 % Double Excitation Contribution (+/-): 0.0040 % / 0.6788 % ||T1||/||T2|| : 12.0611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.280767 | | 1 1 | 2 2 | 11 | | 0.889759 | | 1 1 | 3 2 | 12 | | -0.299919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052177 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.025663 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.038009 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.026672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1245 % Double Excitation Contribution (+/-): 0.0063 % / 0.8691 % ||T1||/||T2|| : 10.6406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.381073 | | 1 1 | 3 2 | 12 | | 0.896420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040176 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.029144 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.021160 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.043892 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.035541 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032304 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.021613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018713 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1624619007 4.4208131998 2 0.2634287515 7.1682609692 3 0.4398112064 11.9678717182 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.463229717922012 @@ 2 2 -7.362262867130841 @@ 2 3 -7.185880412199905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8629 % Double Excitation Contribution : 4.1371 % ||T1||/||T2|| : 4.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.872852 | | 2 1 | 2 2 | 6 | | 0.443130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.090343 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.100656 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.078528 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.068604 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.048450 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3751 % Double Excitation Contribution : 3.6249 % ||T1||/||T2|| : 5.1562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.437919 | | 2 1 | 2 2 | 6 | | 0.878426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.051520 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.073022 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.047592 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.068248 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.071408 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.076134 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.049059 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.048059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0354 % Double Excitation Contribution : 2.9646 % ||T1||/||T2|| : 5.7211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.984916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.038253 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.036178 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.052567 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.080623 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.057918 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.079901 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.061881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034436 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1295484932 3.5251938215 2 0.2481164971 6.7515933303 3 0.3959018333 10.7730368940 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.496143125466578 @@ 2 2 -7.377575121578928 @@ 2 3 -7.229789785386060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5716 % Double Excitation Contribution (+/-): 0.0045 % / 0.4240 % ||T1||/||T2|| : 15.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.767461 | | 2 1 | 2 2 | 6 | | 0.612144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.022782 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.031934 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.023179 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.026296 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.018856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199571 Printed all double excitations greater than 0.013091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1129 % Double Excitation Contribution (+/-): 0.0046 % / 0.8826 % ||T1||/||T2|| : 10.5699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.626306 | | 2 1 | 2 2 | 6 | | 0.761830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.033175 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042312 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.028458 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.031472 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021316 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027128 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033541 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.022883 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4632 % Double Excitation Contribution (+/-): 0.0051 % / 0.5317 % ||T1||/||T2|| : 13.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.204972 | | 2 1 | 3 2 | 7 | | -0.973637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.015649 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.032183 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.034907 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.029259 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.025952 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.020016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014653 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1624619007 4.4208131998 2 0.2634287515 7.1682609692 3 0.4398112064 11.9678717182 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.463229717922013 @@ 3 2 -7.362262867130841 @@ 3 3 -7.185880412199904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8629 % Double Excitation Contribution : 4.1371 % ||T1||/||T2|| : 4.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.872852 | | 3 1 | 2 2 | 6 | | 0.443130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.090343 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.100656 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.078528 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.068604 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.048450 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3751 % Double Excitation Contribution : 3.6249 % ||T1||/||T2|| : 5.1562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.437919 | | 3 1 | 2 2 | 6 | | 0.878426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.051520 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.073022 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.047592 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.068248 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.071408 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.076134 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.049059 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.048059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0354 % Double Excitation Contribution : 2.9646 % ||T1||/||T2|| : 5.7211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.984916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.038253 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.036178 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.052567 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.080623 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.057918 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.079901 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.061881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034436 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1295484932 3.5251938215 2 0.2481164971 6.7515933303 3 0.3959018333 10.7730368940 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.496143125466578 @@ 3 2 -7.377575121578931 @@ 3 3 -7.229789785386060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5716 % Double Excitation Contribution (+/-): 0.0045 % / 0.4240 % ||T1||/||T2|| : 15.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.767461 | | 3 1 | 2 2 | 6 | | 0.612144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.022782 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.031934 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.023179 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.026296 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.018856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199571 Printed all double excitations greater than 0.013091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1129 % Double Excitation Contribution (+/-): 0.0046 % / 0.8826 % ||T1||/||T2|| : 10.5699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.626306 | | 3 1 | 2 2 | 6 | | 0.761830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.033175 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042312 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.028458 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.031472 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021316 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027128 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033541 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.022883 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4632 % Double Excitation Contribution (+/-): 0.0051 % / 0.5317 % ||T1||/||T2|| : 13.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.204972 | | 3 1 | 3 2 | 7 | | -0.973637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.015649 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.032183 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.034907 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.029259 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.025952 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.020016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014653 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4177294404 11.3669962981 2 0.6941440186 18.8886195865 3 0.8191766128 22.2909295464 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.207962178251653 @@ 4 2 -6.931547600060367 @@ 4 3 -6.806515005846851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3006 % Double Excitation Contribution : 4.6994 % ||T1||/||T2|| : 4.5033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.976215 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.055974 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.053166 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.053166 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.067399 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.080210 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.087460 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.089338 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.066612 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.050793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2684 % Double Excitation Contribution : 99.7316 % ||T1||/||T2|| : 0.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.051811 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.010362 Printed all double excitations greater than 0.199731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2909 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 2 2 | 6 5 | 38 | -0.707106 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707107 | +=============================================================================+ 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: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4134052857 11.2493300636 2 0.6933240108 18.8663060395 3 0.8191796115 22.2910111455 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.212286332938394 @@ 4 2 -6.932367607850943 @@ 4 3 -6.806512007137318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4724 % Double Excitation Contribution (+/-): 0.0046 % / 0.5230 % ||T1||/||T2|| : 13.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.997354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029826 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.037780 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.031703 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.029924 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.024363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8663 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 2 2 | 5 5 | (-) 37 | 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 : 22.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0031 % Double Excitation Contribution (+/-): 0.0000 % / 99.9969 % ||T1||/||T2|| : 0.0056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.005557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999984 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001111 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.6256916186365311 Iter. 1: Coupled cluster CCSD energy : -7.6337648949017938 Iter. 2: Coupled cluster CCSD energy : -7.6373677155908126 Iter. 3: Coupled cluster CCSD energy : -7.6375061560417228 Iter. 4: Coupled cluster CCSD energy : -7.6375736785018375 Iter. 5: Coupled cluster CCSD energy : -7.6375775087582483 Iter. 6: Coupled cluster CCSD energy : -7.6375823117431132 Iter. 7: Coupled cluster CCSD energy : -7.6375861448050886 Iter. 8: Coupled cluster CCSD energy : -7.6375858043193423 Iter. 9: Coupled cluster CCSD energy : -7.6375857104781781 Iter. 10: Coupled cluster CCSD energy : -7.6375856161056737 Iter. 11: Coupled cluster CCSD energy : -7.6375855943163282 Iter. 12: Coupled cluster CCSD energy : -7.6375855999154370 CCSD energy converged to within 0.10D-07 is -7.637585599915 Final 2-norm of the CC vector function: 4.05710686D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5906840225 Total RSTAR energy: -7.6256916186 Total CCSD energy: -7.6375855999 +--------------------------------------------+ ! 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: 264 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 0.1034808980 2.8158584731 2 0.2256015124 6.1389294333 3 0.2478985019 6.7456613797 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.534104701943567 @@ 1 2 -7.411984087479016 @@ 1 3 -7.389687098036808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4919 % Double Excitation Contribution : 8.5081 % ||T1||/||T2|| : 3.2793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.876519 | | 1 1 | 3 2 | 12 | | -0.330106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.116993 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162277 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119604 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.091853 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.090097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4638 % Double Excitation Contribution : 8.5362 % ||T1||/||T2|| : 3.2734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.931371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.104295 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166941 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094357 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.127383 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.110493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2345 % Double Excitation Contribution : 8.7655 % ||T1||/||T2|| : 3.2262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.345891 | | 1 1 | 3 2 | 12 | | 0.877542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.066870 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.117435 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.067874 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142209 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112166 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102067 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.096742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191034 Printed all double excitations greater than 0.059213 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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 0.0890833278 2.4240806605 2 0.2012157427 5.4753588834 3 0.2463319916 6.7030344665 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.548502272078930 @@ 1 2 -7.436369857227755 @@ 1 3 -7.391253608319047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8880 % Double Excitation Contribution (+/-): 0.0078 % / 1.1042 % ||T1||/||T2|| : 9.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875841 | | 1 1 | 2 2 | 11 | | -0.328537 | | 1 1 | 3 2 | 12 | | -0.298991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048545 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.047926 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.046655 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.040785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0766 % Double Excitation Contribution (+/-): 0.0030 % / 1.9204 % ||T1||/||T2|| : 7.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.236280 | | 1 1 | 2 2 | 11 | | 0.901236 | | 1 1 | 3 2 | 12 | | -0.287359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.085792 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044727 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.054533 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.052286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6776 % Double Excitation Contribution (+/-): 0.0059 % / 2.3165 % ||T1||/||T2|| : 6.4852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.375221 | | 1 1 | 3 2 | 12 | | 0.890078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051107 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.060887 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.033189 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071521 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055315 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.052154 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.047388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197664 Printed all double excitations greater than 0.030479 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1531781110 4.1681884303 2 0.2568790591 6.9900347721 3 0.4289437254 11.6721525161 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.484407488940144 @@ 2 2 -7.380706540836346 @@ 2 3 -7.208641874522296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5360 % Double Excitation Contribution : 10.4640 % ||T1||/||T2|| : 2.9252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.840027 | | 2 1 | 2 2 | 6 | | 0.434762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.133370 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154676 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111526 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108446 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105024 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.081279 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.078730 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189247 Printed all double excitations greater than 0.064696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8201 % Double Excitation Contribution : 9.1799 % ||T1||/||T2|| : 3.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.436293 | | 2 1 | 2 2 | 6 | | 0.847144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.088934 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075187 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.127535 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130595 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.117341 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084481 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1635 % Double Excitation Contribution : 9.8365 % ||T1||/||T2|| : 3.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.948699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.122702 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173900 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104805 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135125 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.189909 Printed all double excitations greater than 0.062726 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1277060522 3.4750584522 2 0.2427338004 6.6051227037 3 0.3901711945 10.6170982821 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.509879547721763 @@ 2 2 -7.394851799505875 @@ 2 3 -7.247414405382835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4424 % Double Excitation Contribution (+/-): 0.0045 % / 1.5531 % ||T1||/||T2|| : 7.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.777662 | | 2 1 | 2 2 | 6 | | 0.592877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047514 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059871 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040978 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045233 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041248 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027219 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7156 % Double Excitation Contribution (+/-): 0.0038 % / 2.2807 % ||T1||/||T2|| : 6.5402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.594972 | | 2 1 | 2 2 | 6 | | 0.778230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048273 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059071 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040926 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047680 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045289 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.048507 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059643 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039139 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040287 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8925 % Double Excitation Contribution (+/-): 0.0048 % / 2.1027 % ||T1||/||T2|| : 6.8155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.969543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.074988 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.074525 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050908 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046634 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029034 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1531781110 4.1681884303 2 0.2568790591 6.9900347721 3 0.4289437254 11.6721525161 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.484407488940146 @@ 3 2 -7.380706540836347 @@ 3 3 -7.208641874522296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5360 % Double Excitation Contribution : 10.4640 % ||T1||/||T2|| : 2.9252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.840027 | | 3 1 | 2 2 | 6 | | 0.434762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.133370 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154676 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111526 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108446 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105024 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.081279 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.078730 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189247 Printed all double excitations greater than 0.064696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8201 % Double Excitation Contribution : 9.1799 % ||T1||/||T2|| : 3.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.436293 | | 3 1 | 2 2 | 6 | | 0.847144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.088934 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075187 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.127535 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130595 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.117341 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084481 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1635 % Double Excitation Contribution : 9.8365 % ||T1||/||T2|| : 3.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.948699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.122702 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173900 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104805 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135125 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.189909 Printed all double excitations greater than 0.062726 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1277060522 3.4750584522 2 0.2427338004 6.6051227037 3 0.3901711945 10.6170982821 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.509879547721761 @@ 3 2 -7.394851799505874 @@ 3 3 -7.247414405382835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4424 % Double Excitation Contribution (+/-): 0.0045 % / 1.5531 % ||T1||/||T2|| : 7.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.777662 | | 3 1 | 2 2 | 6 | | 0.592877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047514 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059871 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040978 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045233 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041248 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027219 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7156 % Double Excitation Contribution (+/-): 0.0038 % / 2.2807 % ||T1||/||T2|| : 6.5402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.594972 | | 3 1 | 2 2 | 6 | | 0.778230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048273 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059071 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040926 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047680 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045289 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.048507 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059643 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039139 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040287 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8925 % Double Excitation Contribution (+/-): 0.0048 % / 2.1027 % ||T1||/||T2|| : 6.8155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.969543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.074988 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.074525 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050908 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046634 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029034 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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 0.3988836813 10.8541771068 2 0.5073238540 13.8049843106 3 0.6174379041 16.8013400343 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.238701918619077 @@ 4 2 -7.130261745897594 @@ 4 3 -7.020147695814884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7540 % Double Excitation Contribution : 18.2460 % ||T1||/||T2|| : 2.1168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.904175 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.112545 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.146820 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.146820 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.182469 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.095344 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.095344 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107580 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.136972 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.097188 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.100988 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.092730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.180836 Printed all double excitations greater than 0.085431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2176 % Double Excitation Contribution : 92.7824 % ||T1||/||T2|| : 0.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.268654 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.422537 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.452790 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.452790 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.393568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9031 Printed all single excitations greater than 0.053731 Printed all double excitations greater than 0.192647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8013 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 2 2 | 6 5 | 38 | -0.661609 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.224982 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.661609 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.224982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 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: 202 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 0.4057693713 11.0415462626 2 0.4800698829 13.0633660302 3 0.6223310056 16.9344881000 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.231816228633534 @@ 4 2 -7.157515717052545 @@ 4 3 -7.015254594282574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8110 % Double Excitation Contribution (+/-): 0.0040 % / 2.1850 % ||T1||/||T2|| : 6.6845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988992 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.068190 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080991 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058396 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.055383 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.054756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0126 % / 99.9874 % ||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 2 2 | 5 5 | (-) 37 | -0.417615 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.472530 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.472527 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.471908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9185 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 : 16.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3635 % Double Excitation Contribution (+/-): 0.0059 % / 99.6306 % ||T1||/||T2|| : 0.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.060289 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.659369 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.221669 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.659362 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.221617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.012058 Printed all double excitations greater than 0.199636 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.6375855999154370 Iter. 1: Coupled cluster CC3 energy : -7.6376715889887814 Iter. 2: Coupled cluster CC3 energy : -7.6376922166915442 Iter. 3: Coupled cluster CC3 energy : -7.6377001314992716 Iter. 4: Coupled cluster CC3 energy : -7.6377010432502255 Iter. 5: Coupled cluster CC3 energy : -7.6377010947071264 Iter. 6: Coupled cluster CC3 energy : -7.6377010741719262 Iter. 7: Coupled cluster CC3 energy : -7.6377010756483861 CC3 energy converged to within 0.10D-07 is -7.637701075648 Final 2-norm of the CC vector function: 6.66835694D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5906840225 Total RSTAR energy: -7.6375855999 Total CC3 energy: -7.6377010756 +--------------------------------------------+ ! 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: 264 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= 0.247899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1031134968 2.8058609787 2 0.2254026803 6.1335189349 3 0.2477471150 6.7415419342 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.534587578845566 @@ 1 2 -7.412298395375201 @@ 1 3 -7.389953960612164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2885 % Double Excitation Contribution : 8.7115 % ||T1||/||T2|| : 3.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875344 | | 1 1 | 3 2 | 12 | | -0.329619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.118929 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164701 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121000 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.092025 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.090531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3138 % Double Excitation Contribution : 8.6862 % ||T1||/||T2|| : 3.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.930228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.106055 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.168737 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.095184 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.127961 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.111015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0657 % Double Excitation Contribution : 8.9343 % ||T1||/||T2|| : 3.1926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.345853 | | 1 1 | 3 2 | 12 | | 0.876793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.067864 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.119185 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.068444 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143888 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.113396 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102415 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.097020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.190857 Printed all double excitations greater than 0.059781 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= 0.247747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103114 2.805861 2 0.225403 6.133519 3 0.247747 6.741542 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 -7.389953955188336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2885 % Double Excitation Contribution : 8.7115 % ||T1||/||T2|| : 3.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875344 | | 1 1 | 3 2 | 12 | | -0.329619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.118929 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164701 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121000 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.092025 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.090531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3139 % Double Excitation Contribution : 8.6861 % ||T1||/||T2|| : 3.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.930228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.106055 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.168737 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.095184 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.127961 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.111015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0657 % Double Excitation Contribution : 8.9343 % ||T1||/||T2|| : 3.1926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.345853 | | 1 1 | 3 2 | 12 | | 0.876793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.067864 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.119185 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.068444 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143888 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.113396 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102415 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.097020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.190857 Printed all double excitations greater than 0.059781 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= 0.225403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103115 2.805898 2 0.225403 6.133534 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.412297828637900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2885 % Double Excitation Contribution : 8.7115 % ||T1||/||T2|| : 3.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875345 | | 1 1 | 3 2 | 12 | | -0.329620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.118929 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164700 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121000 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.092025 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.090531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3138 % Double Excitation Contribution : 8.6862 % ||T1||/||T2|| : 3.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.930228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.106055 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.168737 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.095184 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.127961 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.111015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058945 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103126 2.806190 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.534575481269357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2934 % Double Excitation Contribution : 8.7066 % ||T1||/||T2|| : 3.2381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875374 | | 1 1 | 3 2 | 12 | | -0.329622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.118855 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164645 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.120974 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.092025 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.090537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.191095 Printed all double excitations greater than 0.059014 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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= 0.246332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0890739914 2.4238266043 2 0.2011715911 5.4741574571 3 0.2461882863 6.6991240452 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.548627084204376 @@ 1 2 -7.436529484563883 @@ 1 3 -7.391512789396252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8661 % Double Excitation Contribution (+/-): 0.0081 % / 1.1258 % ||T1||/||T2|| : 9.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875778 | | 1 1 | 2 2 | 11 | | -0.328011 | | 1 1 | 3 2 | 12 | | -0.299453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049216 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048506 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.046970 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.040861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0370 % Double Excitation Contribution (+/-): 0.0031 % / 1.9599 % ||T1||/||T2|| : 7.0669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.235467 | | 1 1 | 2 2 | 11 | | 0.901428 | | 1 1 | 3 2 | 12 | | -0.286637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.087151 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.028306 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045128 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.054705 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.052527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6258 % Double Excitation Contribution (+/-): 0.0062 % / 2.3680 % ||T1||/||T2|| : 6.4124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.375302 | | 1 1 | 3 2 | 12 | | 0.889772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051723 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.062091 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.033448 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072506 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055976 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.052401 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.047579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197612 Printed all double excitations greater than 0.030817 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= 0.246188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089074 2.423826 2 0.201172 5.474157 3 0.246188 6.699124 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 -7.391512792579328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8661 % Double Excitation Contribution (+/-): 0.0081 % / 1.1258 % ||T1||/||T2|| : 9.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875778 | | 1 1 | 2 2 | 11 | | -0.328011 | | 1 1 | 3 2 | 12 | | -0.299453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049216 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048506 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.046970 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.040861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0370 % Double Excitation Contribution (+/-): 0.0031 % / 1.9599 % ||T1||/||T2|| : 7.0669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.235467 | | 1 1 | 2 2 | 11 | | 0.901428 | | 1 1 | 3 2 | 12 | | -0.286637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.087151 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.028306 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045128 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.054705 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.052527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6258 % Double Excitation Contribution (+/-): 0.0062 % / 2.3680 % ||T1||/||T2|| : 6.4124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.375302 | | 1 1 | 3 2 | 12 | | 0.889772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051723 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.062091 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.033448 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072506 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055976 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.052401 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.047579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197612 Printed all double excitations greater than 0.030817 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= 0.201172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089073 2.423794 2 0.201171 5.474135 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.436530312549381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8661 % Double Excitation Contribution (+/-): 0.0081 % / 1.1258 % ||T1||/||T2|| : 9.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875778 | | 1 1 | 2 2 | 11 | | -0.328010 | | 1 1 | 3 2 | 12 | | -0.299454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049217 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048506 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.046970 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.040861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0370 % Double Excitation Contribution (+/-): 0.0031 % / 1.9599 % ||T1||/||T2|| : 7.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.235463 | | 1 1 | 2 2 | 11 | | 0.901429 | | 1 1 | 3 2 | 12 | | -0.286636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.087150 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.028305 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045128 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.054705 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.052527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.089073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089070 2.423716 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.548631155872071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8661 % Double Excitation Contribution (+/-): 0.0081 % / 1.1258 % ||T1||/||T2|| : 9.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875778 | | 1 1 | 2 2 | 11 | | -0.328010 | | 1 1 | 3 2 | 12 | | -0.299454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049217 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048506 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.046970 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.040861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021297 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.428944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1528914952 4.1603892186 2 0.2566590346 6.9840476020 3 0.4287654544 11.6673015166 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.484809580439204 @@ 2 2 -7.381042041029536 @@ 2 3 -7.208935621213617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3228 % Double Excitation Contribution : 10.6772 % ||T1||/||T2|| : 2.8924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.838582 | | 2 1 | 2 2 | 6 | | 0.435094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135523 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156438 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112415 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108683 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105284 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082952 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080043 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189021 Printed all double excitations greater than 0.065352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6314 % Double Excitation Contribution : 9.3686 % ||T1||/||T2|| : 3.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.437009 | | 2 1 | 2 2 | 6 | | 0.845661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.090033 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075742 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129932 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132187 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118265 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084626 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190401 Printed all double excitations greater than 0.061216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9542 % Double Excitation Contribution : 10.0458 % ||T1||/||T2|| : 2.9924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.947574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.125254 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176411 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105806 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135576 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.189688 Printed all double excitations greater than 0.063390 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= 0.428765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152892 4.160390 2 0.256659 6.984048 3 0.428765 11.667302 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 -7.208935613217417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3228 % Double Excitation Contribution : 10.6772 % ||T1||/||T2|| : 2.8924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.838582 | | 2 1 | 2 2 | 6 | | 0.435094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135523 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156438 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112415 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108683 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105284 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082952 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080043 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189021 Printed all double excitations greater than 0.065352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6314 % Double Excitation Contribution : 9.3686 % ||T1||/||T2|| : 3.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.437009 | | 2 1 | 2 2 | 6 | | 0.845661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.090033 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075742 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129932 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132187 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118265 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084626 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190401 Printed all double excitations greater than 0.061216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9542 % Double Excitation Contribution : 10.0458 % ||T1||/||T2|| : 2.9924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.947574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.125254 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176411 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105806 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135576 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.189688 Printed all double excitations greater than 0.063390 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= 0.256659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152902 4.160681 2 0.256668 6.984283 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.381033384268836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3290 % Double Excitation Contribution : 10.6710 % ||T1||/||T2|| : 2.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.838625 | | 2 1 | 2 2 | 6 | | 0.435083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135443 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156380 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112391 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108676 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105302 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082902 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080003 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189028 Printed all double excitations greater than 0.065333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6362 % Double Excitation Contribution : 9.3638 % ||T1||/||T2|| : 3.1112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.436992 | | 2 1 | 2 2 | 6 | | 0.845699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.089999 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075728 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129875 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132143 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118242 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084627 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190406 Printed all double excitations greater than 0.061201 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152909 4.160861 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.484792250831610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3290 % Double Excitation Contribution : 10.6710 % ||T1||/||T2|| : 2.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.838625 | | 2 1 | 2 2 | 6 | | 0.435083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135443 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156380 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112391 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108676 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105302 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082902 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080003 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189028 Printed all double excitations greater than 0.065333 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.390171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1276117103 3.4724912781 2 0.2425984985 6.6014409512 3 0.3900072404 10.6126368637 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.510089365368704 @@ 2 2 -7.395102577157781 @@ 2 3 -7.247693835228712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0046 % / 1.5891 % ||T1||/||T2|| : 7.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.777378 | | 2 1 | 2 2 | 6 | | 0.592966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048397 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045432 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041416 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027876 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6679 % Double Excitation Contribution (+/-): 0.0039 % / 2.3282 % ||T1||/||T2|| : 6.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.594710 | | 2 1 | 2 2 | 6 | | 0.778142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059827 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047890 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045488 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039550 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8264 % Double Excitation Contribution (+/-): 0.0050 % / 2.1686 % ||T1||/||T2|| : 6.7088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.969188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.076925 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.075649 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051401 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046773 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029486 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= 0.390007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127612 3.472491 2 0.242598 6.601441 3 0.390007 10.612637 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 -7.247693837412145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0046 % / 1.5891 % ||T1||/||T2|| : 7.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.777378 | | 2 1 | 2 2 | 6 | | 0.592966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048397 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045432 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041416 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027876 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6679 % Double Excitation Contribution (+/-): 0.0039 % / 2.3282 % ||T1||/||T2|| : 6.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.594709 | | 2 1 | 2 2 | 6 | | 0.778142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059827 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047890 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045488 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039550 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8264 % Double Excitation Contribution (+/-): 0.0050 % / 2.1686 % ||T1||/||T2|| : 6.7088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.969188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.076925 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.075649 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051401 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046773 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029486 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= 0.242598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127610 3.472452 2 0.242596 6.601377 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.395104932210852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0046 % / 1.5892 % ||T1||/||T2|| : 7.8577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.777387 | | 2 1 | 2 2 | 6 | | 0.592954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048398 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045433 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041417 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027875 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6679 % Double Excitation Contribution (+/-): 0.0039 % / 2.3282 % ||T1||/||T2|| : 6.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.594697 | | 2 1 | 2 2 | 6 | | 0.778151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059826 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047889 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045487 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039551 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127609 3.472424 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.510091838588544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0046 % / 1.5892 % ||T1||/||T2|| : 7.8577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.777387 | | 2 1 | 2 2 | 6 | | 0.592954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048398 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045433 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041417 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027875 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.428944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1528914952 4.1603892186 2 0.2566590346 6.9840476020 3 0.4287654544 11.6673015166 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.484809580439205 @@ 3 2 -7.381042041029536 @@ 3 3 -7.208935621213617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3228 % Double Excitation Contribution : 10.6772 % ||T1||/||T2|| : 2.8924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.838582 | | 3 1 | 2 2 | 6 | | 0.435094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135523 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156438 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112415 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108683 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105284 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082952 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080043 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189021 Printed all double excitations greater than 0.065352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6314 % Double Excitation Contribution : 9.3686 % ||T1||/||T2|| : 3.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.437009 | | 3 1 | 2 2 | 6 | | 0.845661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.090033 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075742 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129932 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132187 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118265 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084626 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190401 Printed all double excitations greater than 0.061216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9542 % Double Excitation Contribution : 10.0458 % ||T1||/||T2|| : 2.9924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.947574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.125254 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176411 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105806 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135576 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.189688 Printed all double excitations greater than 0.063390 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= 0.428765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152892 4.160390 2 0.256659 6.984048 3 0.428765 11.667302 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 -7.208935613217418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3228 % Double Excitation Contribution : 10.6772 % ||T1||/||T2|| : 2.8924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.838582 | | 3 1 | 2 2 | 6 | | 0.435094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135523 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156438 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112415 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108683 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105284 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082952 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080043 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189021 Printed all double excitations greater than 0.065352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6314 % Double Excitation Contribution : 9.3686 % ||T1||/||T2|| : 3.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.437009 | | 3 1 | 2 2 | 6 | | 0.845661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.090033 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075742 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129932 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132187 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118265 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084626 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190401 Printed all double excitations greater than 0.061216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9542 % Double Excitation Contribution : 10.0458 % ||T1||/||T2|| : 2.9924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.947574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.125254 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176411 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105806 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135576 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.189688 Printed all double excitations greater than 0.063390 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= 0.256659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152902 4.160681 2 0.256668 6.984283 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.381033384268836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3290 % Double Excitation Contribution : 10.6710 % ||T1||/||T2|| : 2.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.838625 | | 3 1 | 2 2 | 6 | | 0.435083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135443 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156380 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112391 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108676 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105302 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082902 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080003 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189028 Printed all double excitations greater than 0.065333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6362 % Double Excitation Contribution : 9.3638 % ||T1||/||T2|| : 3.1112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.436992 | | 3 1 | 2 2 | 6 | | 0.845699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.089999 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075728 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129875 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132143 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118242 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084627 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190406 Printed all double excitations greater than 0.061201 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152909 4.160861 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.484792250831610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3290 % Double Excitation Contribution : 10.6710 % ||T1||/||T2|| : 2.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.838625 | | 3 1 | 2 2 | 6 | | 0.435083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135443 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156380 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112391 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108676 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105302 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082902 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080003 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189028 Printed all double excitations greater than 0.065333 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.390171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1276117103 3.4724912781 2 0.2425984985 6.6014409512 3 0.3900072404 10.6126368637 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.510089365368706 @@ 3 2 -7.395102577157782 @@ 3 3 -7.247693835228711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0046 % / 1.5891 % ||T1||/||T2|| : 7.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.777378 | | 3 1 | 2 2 | 6 | | 0.592966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048397 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045432 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041416 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027876 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6679 % Double Excitation Contribution (+/-): 0.0039 % / 2.3282 % ||T1||/||T2|| : 6.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.594710 | | 3 1 | 2 2 | 6 | | 0.778142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059827 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047890 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045488 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039550 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8264 % Double Excitation Contribution (+/-): 0.0050 % / 2.1686 % ||T1||/||T2|| : 6.7088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.969188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.076925 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.075649 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051401 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046773 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029486 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= 0.390007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127612 3.472491 2 0.242598 6.601441 3 0.390007 10.612637 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 -7.247693837412145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0046 % / 1.5891 % ||T1||/||T2|| : 7.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.777378 | | 3 1 | 2 2 | 6 | | 0.592966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048397 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045432 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041416 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027876 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6679 % Double Excitation Contribution (+/-): 0.0039 % / 2.3282 % ||T1||/||T2|| : 6.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.594709 | | 3 1 | 2 2 | 6 | | 0.778142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059827 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047890 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045488 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039550 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8264 % Double Excitation Contribution (+/-): 0.0050 % / 2.1686 % ||T1||/||T2|| : 6.7088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.969188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.076925 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.075649 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051401 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046773 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029486 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= 0.242598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127610 3.472452 2 0.242596 6.601377 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.395104932210852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0046 % / 1.5892 % ||T1||/||T2|| : 7.8577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.777387 | | 3 1 | 2 2 | 6 | | 0.592954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048398 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045433 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041417 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027875 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6679 % Double Excitation Contribution (+/-): 0.0039 % / 2.3282 % ||T1||/||T2|| : 6.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.594697 | | 3 1 | 2 2 | 6 | | 0.778151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059826 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047889 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045487 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039551 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127609 3.472424 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.510091838588544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0046 % / 1.5892 % ||T1||/||T2|| : 7.8577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.777387 | | 3 1 | 2 2 | 6 | | 0.592954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048398 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045433 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041417 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027875 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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= 0.617438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3980064183 10.8303055673 2 0.5003926081 13.6163755161 3 0.6099341999 16.5971538551 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.239694657315879 @@ 4 2 -7.137308467501338 @@ 4 3 -7.027766875790603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6537 % Double Excitation Contribution : 19.3463 % ||T1||/||T2|| : 2.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.898069 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.120290 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.155501 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.155501 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.190735 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.098119 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.098119 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106268 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.136147 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.095635 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.100250 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.091426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.179615 Printed all double excitations greater than 0.087969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0773 % Double Excitation Contribution : 91.9227 % ||T1||/||T2|| : 0.2964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.284204 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.422765 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.450914 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.450914 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.389080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9042 Printed all single excitations greater than 0.056841 Printed all double excitations greater than 0.191753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5972 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 2 2 | 6 5 | 38 | -0.662965 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.221356 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.662965 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.221356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 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= 0.609934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398008 10.830349 2 0.500405 13.616705 3 0.609947 16.597515 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.027753594406353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6555 % Double Excitation Contribution : 19.3445 % ||T1||/||T2|| : 2.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.898079 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.120275 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.155485 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.155485 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.190722 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.098114 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.098114 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106274 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.136152 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.095640 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.100252 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.091429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.179617 Printed all double excitations greater than 0.087965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0755 % Double Excitation Contribution : 91.9245 % ||T1||/||T2|| : 0.2964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.284173 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.422769 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.450919 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.450919 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.389087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9042 Printed all single excitations greater than 0.056835 Printed all double excitations greater than 0.191754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5975 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 2 2 | 6 5 | 38 | -0.662964 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.221366 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.662964 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.221366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 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= 0.500405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398031 10.830961 2 0.500576 13.621375 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= 0.500576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398030 10.830960 2 0.500576 13.621368 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.137125006020797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6832 % Double Excitation Contribution : 19.3168 % ||T1||/||T2|| : 2.0437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.898233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.120057 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.155256 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.155256 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.190527 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.098048 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.098048 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106320 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.136191 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.095683 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.100283 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.091471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.179648 Printed all double excitations greater than 0.087902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0519 % Double Excitation Contribution : 91.9481 % ||T1||/||T2|| : 0.2959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.283758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.422812 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.450991 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.450991 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.389174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9042 Printed all single excitations greater than 0.056752 Printed all double excitations greater than 0.191779 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398050 10.831498 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.239650853332765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6946 % Double Excitation Contribution : 19.3054 % ||T1||/||T2|| : 2.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.898297 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.119982 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.155186 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.155186 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.190470 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.098034 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.098034 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106276 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.136155 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.095662 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.100284 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.091472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.179660 Printed all double excitations greater than 0.087876 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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= 0.622331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4056316916 11.0377998090 2 0.4726972907 12.8627475912 3 0.6148379657 16.7305921125 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.232069384005256 @@ 4 2 -7.165003784985869 @@ 4 3 -7.022863109914368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7582 % Double Excitation Contribution (+/-): 0.0042 % / 2.2376 % ||T1||/||T2|| : 6.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.069513 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082147 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059032 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.055598 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.054957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0127 % / 99.9873 % ||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 2 2 | 5 5 | (-) 37 | -0.419905 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.473774 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.473774 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.471842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 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 : 16.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3736 % Double Excitation Contribution (+/-): 0.0061 % / 99.6203 % ||T1||/||T2|| : 0.0612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.061119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.660703 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.217935 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.660690 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.217925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.012224 Printed all double excitations greater than 0.199626 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= 0.614838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405632 11.037797 2 0.472710 12.863097 3 0.614851 16.730954 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.022849813751950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7582 % Double Excitation Contribution (+/-): 0.0042 % / 2.2376 % ||T1||/||T2|| : 6.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.069513 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082147 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059032 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.055598 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.054957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0127 % / 99.9873 % ||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 2 2 | 5 5 | (-) 37 | -0.419905 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.473774 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.473774 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.471842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 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 : 16.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3735 % Double Excitation Contribution (+/-): 0.0061 % / 99.6203 % ||T1||/||T2|| : 0.0612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.061116 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.660703 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.217935 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.660690 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.217925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.012223 Printed all double excitations greater than 0.199626 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= 0.472710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405629 11.037739 2 0.472945 12.869480 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= 0.472945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405629 11.037739 2 0.472944 12.869470 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.164756755865056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7582 % Double Excitation Contribution (+/-): 0.0042 % / 2.2376 % ||T1||/||T2|| : 6.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.069513 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082147 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059032 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.055598 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.054957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0127 % / 99.9873 % ||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 2 2 | 5 5 | (-) 37 | -0.419855 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.473745 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.473745 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.471804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 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= 0.405629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405629 11.037714 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.232072538640197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7582 % Double Excitation Contribution (+/-): 0.0042 % / 2.2376 % ||T1||/||T2|| : 6.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.069513 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082147 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059032 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.055598 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.054957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029945 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.5906840225 Total MP2 energy: -7.6255585472 Total CC2 energy: -7.6256916186 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1105978 | 3.00952 | 24273.410 | 97.10 | | ^1A1 | 2 | 0.2350417 | 6.39581 | 51585.693 | 96.95 | | ^1A1 | 3 | 0.2538940 | 6.90881 | 55723.289 | 96.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0889777 | 2.42121 | 19528.356 | 99.56 | | ^3A1 | 2 | 0.2051849 | 5.58336 | 45032.875 | 99.32 | | ^3A1 | 3 | 0.2521096 | 6.86025 | 55331.670 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1624619 | 4.42081 | 35656.265 | 95.86 | | ^1B1 | 2 | 0.2634288 | 7.16826 | 57815.928 | 96.38 | | ^1B1 | 3 | 0.4398112 | 11.96787 | 96527.402 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1295485 | 3.52519 | 28432.608 | 99.57 | | ^3B1 | 2 | 0.2481165 | 6.75159 | 54455.276 | 99.11 | | ^3B1 | 3 | 0.3959018 | 10.77304 | 86890.408 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1624619 | 4.42081 | 35656.265 | 95.86 | | ^1B2 | 2 | 0.2634288 | 7.16826 | 57815.928 | 96.38 | | ^1B2 | 3 | 0.4398112 | 11.96787 | 96527.402 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1295485 | 3.52519 | 28432.608 | 99.57 | | ^3B2 | 2 | 0.2481165 | 6.75159 | 54455.276 | 99.11 | | ^3B2 | 3 | 0.3959018 | 10.77304 | 86890.408 | 99.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4177294 | 11.36700 | 91681.014 | 95.30 | | ^1A2 | 2 | 0.6941440 | 18.88862 | 152347.001 | 0.27 | | ^1A2 | 3 | 0.8191766 | 22.29093 | 179788.483 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4134053 | 11.24933 | 90731.972 | 99.47 | | ^3A2 | 2 | 0.6933240 | 18.86631 | 152167.030 | 0.00 | | ^3A2 | 3 | 0.8191796 | 22.29101 | 179789.142 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5150938221 2 ^1A1 -7.3906499040 3 ^1A1 -7.3717976296 1 ^3A1 -7.5367138829 2 ^3A1 -7.4205067417 3 ^3A1 -7.3735819775 1 ^1B1 -7.4632297179 2 ^1B1 -7.3622628671 3 ^1B1 -7.1858804122 1 ^3B1 -7.4961431255 2 ^3B1 -7.3775751216 3 ^3B1 -7.2297897854 1 ^1B2 -7.4632297179 2 ^1B2 -7.3622628671 3 ^1B2 -7.1858804122 1 ^3B2 -7.4961431255 2 ^3B2 -7.3775751216 3 ^3B2 -7.2297897854 1 ^1A2 -7.2079621783 2 ^1A2 -6.9315476001 3 ^1A2 -6.8065150058 1 ^3A2 -7.2122863329 2 ^3A2 -6.9323676079 3 ^3A2 -6.8065120071 Total SCF energy: -7.5906840225 Total RSTAR energy: -7.6256916186 Total CCSD energy: -7.6375855999 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1034809 | 2.81586 | 22711.432 | 91.49 | | ^1A1 | 2 | 0.2256015 | 6.13893 | 49513.808 | 91.46 | | ^1A1 | 3 | 0.2478985 | 6.74566 | 54407.432 | 91.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0890833 | 2.42408 | 19551.530 | 98.89 | | ^3A1 | 2 | 0.2012157 | 5.47536 | 44161.751 | 98.08 | | ^3A1 | 3 | 0.2463320 | 6.70303 | 54063.623 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1531781 | 4.16819 | 33618.709 | 89.54 | | ^1B1 | 2 | 0.2568791 | 6.99003 | 56378.436 | 90.82 | | ^1B1 | 3 | 0.4289437 | 11.67215 | 94142.265 | 90.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1277061 | 3.47506 | 28028.238 | 98.44 | | ^3B1 | 2 | 0.2427338 | 6.60512 | 53273.911 | 97.72 | | ^3B1 | 3 | 0.3901712 | 10.61710 | 85632.678 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1531781 | 4.16819 | 33618.709 | 89.54 | | ^1B2 | 2 | 0.2568791 | 6.99003 | 56378.436 | 90.82 | | ^1B2 | 3 | 0.4289437 | 11.67215 | 94142.265 | 90.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1277061 | 3.47506 | 28028.238 | 98.44 | | ^3B2 | 2 | 0.2427338 | 6.60512 | 53273.911 | 97.72 | | ^3B2 | 3 | 0.3901712 | 10.61710 | 85632.678 | 97.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3988837 | 10.85418 | 87544.848 | 81.75 | | ^1A2 | 2 | 0.5073239 | 13.80498 | 111344.715 | 7.22 | | ^1A2 | 3 | 0.6174379 | 16.80134 | 135511.955 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4057694 | 11.04155 | 89056.082 | 97.81 | | ^3A2 | 2 | 0.4800699 | 13.06337 | 105363.160 | 0.00 | | ^3A2 | 3 | 0.6223310 | 16.93449 | 136585.867 | 0.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5341047019 2 ^1A1 -7.4119840875 3 ^1A1 -7.3896870980 1 ^3A1 -7.5485022721 2 ^3A1 -7.4363698572 3 ^3A1 -7.3912536083 1 ^1B1 -7.4844074889 2 ^1B1 -7.3807065408 3 ^1B1 -7.2086418745 1 ^3B1 -7.5098795477 2 ^3B1 -7.3948517995 3 ^3B1 -7.2474144054 1 ^1B2 -7.4844074889 2 ^1B2 -7.3807065408 3 ^1B2 -7.2086418745 1 ^3B2 -7.5098795477 2 ^3B2 -7.3948517995 3 ^3B2 -7.2474144054 1 ^1A2 -7.2387019186 2 ^1A2 -7.1302617459 3 ^1A2 -7.0201476958 1 ^3A2 -7.2318162286 2 ^3A2 -7.1575157171 3 ^3A2 -7.0152545943 Total SCF energy: -7.5906840225 Total RSTAR energy: -7.6375855999 Total CC3 energy: -7.6377010756 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1031256 | 2.80619 | 22633.452 | 91.29 | | ^1A1 | 2 | 0.2254032 | 6.13353 | 49470.294 | 91.31 | | ^1A1 | 3 | 0.2477471 | 6.74154 | 54374.207 | 91.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0890699 | 2.42372 | 19548.588 | 98.87 | | ^3A1 | 2 | 0.2011708 | 5.47413 | 44151.879 | 98.04 | | ^3A1 | 3 | 0.2461883 | 6.69912 | 54032.082 | 97.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1529088 | 4.16086 | 33559.608 | 89.33 | | ^1B1 | 2 | 0.2566677 | 6.98428 | 56332.046 | 90.64 | | ^1B1 | 3 | 0.4287655 | 11.66730 | 94103.141 | 89.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1276092 | 3.47242 | 28006.990 | 98.41 | | ^3B1 | 2 | 0.2425961 | 6.60138 | 53243.699 | 97.67 | | ^3B1 | 3 | 0.3900072 | 10.61264 | 85596.694 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1529088 | 4.16086 | 33559.608 | 89.33 | | ^1B2 | 2 | 0.2566677 | 6.98428 | 56332.046 | 90.64 | | ^1B2 | 3 | 0.4287655 | 11.66730 | 94103.141 | 89.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1276092 | 3.47242 | 28006.990 | 98.41 | | ^3B2 | 2 | 0.2425961 | 6.60138 | 53243.699 | 97.67 | | ^3B2 | 3 | 0.3900072 | 10.61264 | 85596.694 | 97.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3980502 | 10.83150 | 87361.925 | 80.69 | | ^1A2 | 2 | 0.5005761 | 13.62137 | 109863.747 | 8.05 | | ^1A2 | 3 | 0.6099475 | 16.59752 | 133867.997 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4056285 | 11.03771 | 89025.173 | 97.76 | | ^3A2 | 2 | 0.4729443 | 12.86947 | 103799.279 | 0.00 | | ^3A2 | 3 | 0.6148513 | 16.73095 | 134944.253 | 0.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5345754813 2 ^1A1 -7.4122978286 3 ^1A1 -7.3899539552 1 ^3A1 -7.5486311559 2 ^3A1 -7.4365303125 3 ^3A1 -7.3915127926 1 ^1B1 -7.4847922508 2 ^1B1 -7.3810333843 3 ^1B1 -7.2089356132 1 ^3B1 -7.5100918386 2 ^3B1 -7.3951049322 3 ^3B1 -7.2476938374 1 ^1B2 -7.4847922508 2 ^1B2 -7.3810333843 3 ^1B2 -7.2089356132 1 ^3B2 -7.5100918386 2 ^3B2 -7.3951049322 3 ^3B2 -7.2476938374 1 ^1A2 -7.2396508533 2 ^1A2 -7.1371250060 3 ^1A2 -7.0277535944 1 ^3A2 -7.2320725386 2 ^3A2 -7.1647567559 3 ^3A2 -7.0228498138 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 246.015 40.734 Date and time (Linux) : Wed Oct 9 17:19:30 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 6 seconds Total wall time used in DALTON: 40.78 seconds Date and time (Linux) : Wed Oct 9 17:19:30 2019 Host name : nazare020.cluster