************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:08:33 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.05882790 Isotope 1 1 : 0.00000000 0.00000000 -2.04117210 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0411720977 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.209724 0.000000 1.000000 0.000000 IC 1.209724 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 417763.88 MHz ( 13.935103 cm-1) @ Nuclear repulsion energy : 8.095238095238 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.04109776 -2.64620638 -8.82679437 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884441 -10.692136 -8.073468 -2.533706 -0.692173 -0.270325 -0.222224 -0.090080 -0.017594 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:08:33 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.947778974 1.30D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002739 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.057154001 2.67D-01 -1.09D-01 5 2 2 0 Virial theorem: -V/T = 1.998858 @ MULPOP H 0.04; Cl -0.04; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.064216709 7.29D-02 -7.06D-03 5 2 2 0 Virial theorem: -V/T = 1.999529 @ MULPOP H 0.06; Cl -0.06; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.064849934 1.57D-02 -6.33D-04 5 2 2 0 Virial theorem: -V/T = 1.999354 @ MULPOP H 0.08; Cl -0.08; ----------------------------------------------------------------------------- @ 5 -460.064891127 2.04D-03 -4.12D-05 5 2 2 0 Virial theorem: -V/T = 1.999363 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 6 -460.064891698 4.40D-04 -5.71D-07 5 2 2 0 Virial theorem: -V/T = 1.999365 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 7 -460.064891718 9.33D-05 -2.00D-08 5 2 2 0 Virial theorem: -V/T = 1.999366 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 8 -460.064891719 1.36D-05 -1.25D-09 5 2 2 0 Virial theorem: -V/T = 1.999366 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 9 -460.064891719 8.21D-07 -2.42D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.064891719250 8.21D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.83745969 -10.56622245 -8.03604835 -1.15192206 -0.65337702 0.18404181 0.48425730 0.72798097 0.96618557 0.97752698 1.46680688 2.76873294 3.27365632 2 B1 -8.03061857 -0.47610246 0.74586008 0.87211510 1.80978898 3 B2 -8.03061857 -0.47610246 0.74586008 0.87211510 1.80978898 4 A2 0.97752698 E(LUMO) : 0.18404181 au (symmetry 1) - E(HOMO) : -0.47610246 au (symmetry 2) ------------------------------------------ gap : 0.66014427 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.064891719250 @ Nuclear repulsion: 8.095238095238 @ Electronic energy: -468.160129814488 @ Final gradient norm: 0.000000820778 Date and time (Linux) : Thu Jan 16 08:08:33 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0008 -0.0022 0.4272 -0.6478 0.1778 -1.5423 2 H :s -0.0001 -0.0018 0.0018 -0.1984 0.2493 1.8244 1.2223 3 H :pz 0.0000 0.0004 -0.0006 0.0424 -0.0306 0.0090 0.1055 4 Cl :s 1.0000 -0.0000 0.0000 -0.0006 -0.0025 0.0226 -0.0202 5 Cl :s 0.0001 -1.0019 0.0057 -0.0095 -0.0097 0.1311 -0.1246 6 Cl :s 0.0007 -0.0105 -0.0033 0.8911 0.3304 -0.0830 -0.1445 7 Cl :s 0.0003 0.0006 0.0008 -0.0655 0.1834 -1.3269 0.4240 8 Cl :pz -0.0000 0.0064 1.0000 0.0157 -0.0166 -0.0053 0.0473 9 Cl :pz 0.0001 0.0022 0.0001 -0.1306 0.7664 0.3334 0.1299 10 Cl :pz -0.0001 -0.0020 -0.0012 0.0588 -0.1172 0.7494 -0.8031 11 Cl :dxx -0.0003 0.0029 0.0006 -0.0041 0.0136 0.0169 0.0920 12 Cl :dyy -0.0003 0.0029 0.0006 -0.0041 0.0136 0.0169 0.0920 13 Cl :dzz -0.0003 0.0023 0.0002 0.0096 -0.0373 0.0371 -0.2646 Orbital 8 9 10 11 12 13 1 H :s 0.0517 -0.3148 -0.0000 1.7788 3.0330 1.0382 2 H :s -0.1077 1.9536 -0.0000 -0.8673 -0.9525 -1.1246 3 H :pz -0.1638 0.2426 0.0000 -0.3876 1.8380 0.4220 4 Cl :s 0.1092 0.1878 0.0000 0.0657 -0.0324 -0.0291 5 Cl :s 0.6968 1.2308 0.0000 0.4207 -0.2941 0.4430 6 Cl :s 1.6394 2.8510 0.0000 0.7985 -1.0291 3.3152 7 Cl :s -2.3713 -5.0132 0.0000 -1.5600 -0.6384 0.8847 8 Cl :pz 0.1179 -0.1041 -0.0000 -0.0625 0.4000 0.1283 9 Cl :pz 1.2917 -1.0368 -0.0000 -0.2245 2.3207 0.7764 10 Cl :pz -1.4947 1.9097 -0.0000 0.8256 -0.6424 -0.6496 11 Cl :dxx 0.0999 0.2136 -0.5000 0.3482 0.3304 -1.0446 12 Cl :dyy 0.0999 0.2136 0.5000 0.3482 0.3304 -1.0446 13 Cl :dzz 0.2845 0.1083 -0.0000 -0.4497 -0.6977 -1.2821 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0001 -0.0285 0.0802 -0.3053 1.1196 2 Cl :px 1.0000 0.0015 0.1887 0.0299 -0.0242 3 Cl :px -0.0021 -0.9685 1.7801 0.3151 -0.2463 4 Cl :px 0.0004 -0.0257 -2.0613 -0.2176 -0.1070 5 Cl :dxz -0.0003 0.0186 -0.0821 0.8294 0.7325 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0001 -0.0285 0.0802 -0.3053 1.1196 2 Cl :py 1.0000 0.0015 0.1887 0.0299 -0.0242 3 Cl :py -0.0021 -0.9685 1.7801 0.3151 -0.2463 4 Cl :py 0.0004 -0.0257 -2.0613 -0.2176 -0.1070 5 Cl :dyz -0.0003 0.0186 -0.0821 0.8294 0.7325 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:08:33 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8375 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5662 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0360 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0306 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0306 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.2109066986771495 Iter. 1: Coupled cluster CC2 energy : -460.2109033120951267 Iter. 2: Coupled cluster CC2 energy : -460.2112216193477821 Iter. 3: Coupled cluster CC2 energy : -460.2112388206143123 Iter. 4: Coupled cluster CC2 energy : -460.2112374188567969 Iter. 5: Coupled cluster CC2 energy : -460.2112372734928840 Iter. 6: Coupled cluster CC2 energy : -460.2112372853308671 Iter. 7: Coupled cluster CC2 energy : -460.2112372841214096 CC2 energy converged to within 0.10D-07 is -460.211237284121 Final 2-norm of the CC vector function: 3.08652811D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0648917192 Total MP2 energy: -460.2109066987 Total CC2 energy: -460.2112372841 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5456015161 14.8465724803 2 0.8072277695 21.9657849811 3 0.8572439954 23.3267957206 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.665635768015250 @@ 1 2 -459.404009514612369 @@ 1 3 -459.353993288719948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4765 % Double Excitation Contribution : 2.5235 % ||T1||/||T2|| : 6.2152 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 | 9 | | 0.978982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046410 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.047803 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.056570 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.040313 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.039450 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.040314 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.039450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8325 % Double Excitation Contribution : 2.1675 % ||T1||/||T2|| : 6.7184 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 | 10 | | 0.918100 | | 2 2 | 2 1 | 18 | | -0.236552 | | 3 3 | 2 1 | 21 | | -0.236543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.042917 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.031925 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.040955 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.040955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6997 % Double Excitation Contribution : 1.3003 % ||T1||/||T2|| : 8.7125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.702308 | | 3 3 | 1 1 | 20 | | 0.702310 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.028167 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.028166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022806 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4782805421 13.0146755925 2 0.7009436757 19.0736476699 3 0.7583934568 20.6369357354 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.732956741975556 @@ 1 2 -459.510293608388281 @@ 1 3 -459.452843827316315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4077 % Double Excitation Contribution (+/-): 0.1598 % / 0.4324 % ||T1||/||T2|| : 12.9555 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 | 9 | | 0.951831 | | 1 1 | 2 2 | 10 | | -0.246335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.015840 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.020832 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.015469 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018555 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.015604 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.016323 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018554 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.015604 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.016323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4958 % Double Excitation Contribution (+/-): 0.1216 % / 0.3826 % ||T1||/||T2|| : 14.0477 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 | 9 | | 0.248076 | | 1 1 | 2 2 | 10 | | 0.938904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.017495 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.014573 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.018190 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.018190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7708 % Double Excitation Contribution (+/-): 0.0727 % / 0.1564 % ||T1||/||T2|| : 20.8660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.250845 | | 1 1 | 3 2 | 11 | | -0.211304 | | 2 2 | 1 1 | 17 | | 0.658468 | | 3 3 | 1 1 | 20 | | 0.658472 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.010372 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.010373 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (+) 369 | -0.010558 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.010374 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.010374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199771 Printed all double excitations greater than 0.009574 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3624641368 9.8631508878 2 0.6130974025 16.6832289768 3 0.8320250342 22.6405528767 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.848773147357576 @@ 2 2 -459.598139881650354 @@ 2 3 -459.379212249966656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7297 % Double Excitation Contribution : 2.2703 % ||T1||/||T2|| : 6.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.047266 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.039380 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.041602 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.038606 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.044715 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.032113 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.032113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9620 % Double Excitation Contribution : 2.0380 % ||T1||/||T2|| : 6.9330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.048323 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.037251 | | 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.031595 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.031595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197951 Printed all double excitations greater than 0.028552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9031 % Double Excitation Contribution : 2.0969 % ||T1||/||T2|| : 6.8330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.983250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.039479 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.029657 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.037026 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.032858 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | -0.031053 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.031053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028961 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3395743301 9.2402875639 2 0.5750545780 15.6480310631 3 0.8038476451 21.8738071165 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.871662954031308 @@ 2 2 -459.636182706141255 @@ 2 3 -459.407389639043174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3424 % Double Excitation Contribution (+/-): 0.1757 % / 0.4819 % ||T1||/||T2|| : 12.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.972028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022231 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018251 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.018709 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.018359 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.024405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4418 % Double Excitation Contribution (+/-): 0.1411 % / 0.4171 % ||T1||/||T2|| : 13.3471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.970680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.014945 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.017147 | | 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.015360 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.015360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4555 % Double Excitation Contribution (+/-): 0.1329 % / 0.4115 % ||T1||/||T2|| : 13.5156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.978230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019247 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.014932 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.014932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014757 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3624641368 9.8631508878 2 0.6130974025 16.6832289768 3 0.8320250342 22.6405528767 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.848773147357576 @@ 3 2 -459.598139881650354 @@ 3 3 -459.379212249966656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7297 % Double Excitation Contribution : 2.2703 % ||T1||/||T2|| : 6.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.041602 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.039380 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.032113 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.047266 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.038606 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.044715 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.032113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9620 % Double Excitation Contribution : 2.0380 % ||T1||/||T2|| : 6.9330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.037251 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.031595 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.048323 | | 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.031595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197951 Printed all double excitations greater than 0.028552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9031 % Double Excitation Contribution : 2.0969 % ||T1||/||T2|| : 6.8330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.983250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.029657 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.031053 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.039479 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.037026 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.032858 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | 0.031053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028961 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3395743301 9.2402875639 2 0.5750545780 15.6480310631 3 0.8038476451 21.8738071165 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.871662954031308 @@ 3 2 -459.636182706141255 @@ 3 3 -459.407389639043174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3424 % Double Excitation Contribution (+/-): 0.1757 % / 0.4819 % ||T1||/||T2|| : 12.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.972028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018709 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022231 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.018359 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.024405 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4418 % Double Excitation Contribution (+/-): 0.1411 % / 0.4171 % ||T1||/||T2|| : 13.3471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.970680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.017147 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.015360 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.014945 | | 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.015360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4555 % Double Excitation Contribution (+/-): 0.1329 % / 0.4115 % ||T1||/||T2|| : 13.5156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.978230 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.014932 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.019247 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.014932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014757 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.120 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8564683898 23.3056904190 2 0.8572441446 23.3267997806 3 0.9186174307 24.9968518479 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.354768894304300 @@ 4 2 -459.353993139515410 @@ 4 3 -459.292619853452493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5435 % Double Excitation Contribution : 1.4565 % ||T1||/||T2|| : 8.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701444 | | 3 2 | 1 1 | 3 | | 0.701444 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.028136 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.028136 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.028136 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.028136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198538 Printed all double excitations greater than 0.024137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5418 % Double Excitation Contribution : 1.4582 % ||T1||/||T2|| : 8.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701747 | | 3 2 | 1 1 | 3 | | 0.701747 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.028144 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.028144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6061 % Double Excitation Contribution : 1.3939 % ||T1||/||T2|| : 8.4108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.701567 | | 3 2 | 2 1 | 4 | | 0.701567 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.029842 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.029842 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.029842 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.029842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023613 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.521 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8183460512 22.2683288152 2 0.8593388123 23.3837985891 3 0.8802856755 23.9537917315 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.392891232948386 @@ 4 2 -459.351898471780430 @@ 4 3 -459.330951608587839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6238 % Double Excitation Contribution (+/-): 0.0919 % / 0.2843 % ||T1||/||T2|| : 16.2729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704441 | | 3 2 | 1 1 | 3 | | 0.704441 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.013214 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.013214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5685 % Double Excitation Contribution (+/-): 0.0878 % / 0.3436 % ||T1||/||T2|| : 15.1913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.705216 | | 3 2 | 1 1 | 3 | | -0.705216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009925 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009984 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004468 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005550 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004468 | | 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | -0.003078 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.004752 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002740 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005550 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009984 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.004752 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002740 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.006114 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006158 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008561 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.003519 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.008345 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.004043 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005815 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.008345 | | 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | -0.004507 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.003200 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.004507 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.005618 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005634 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.003228 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003228 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005815 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.008345 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.004507 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003228 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.006114 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006158 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008561 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.005618 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.003519 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005634 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.008345 | | 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | 0.004507 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.003228 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.004043 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003200 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.004496 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.005925 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010004 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.008284 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.003757 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003001 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.005301 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.003014 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.004496 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.005070 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005463 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005891 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.010752 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.008284 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.003001 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.003014 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.004496 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.004496 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004021 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.008050 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004310 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004741 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004021 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.003918 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003610 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.005070 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.005070 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.007431 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.008050 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003610 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005463 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005463 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.005070 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005463 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.010752 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005891 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.002907 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004310 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.003558 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.003201 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | -0.002666 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.008345 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.004449 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.005815 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.008345 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | -0.004449 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003382 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.003940 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004277 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004736 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.008345 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.002887 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010709 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.005967 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.003067 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | 0.003165 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.003176 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003169 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003358 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.005815 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.008345 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | -0.004449 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.004449 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004913 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003382 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.003940 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004277 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004736 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003425 | | 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | -0.005105 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.003301 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006221 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.002887 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004913 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003425 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010709 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.003301 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.005967 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.003067 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.003165 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.003176 | | 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | 0.005105 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006221 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003169 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.002627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6881 % Double Excitation Contribution (+/-): 0.0702 % / 0.2417 % ||T1||/||T2|| : 17.8765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.701942 | | 3 2 | 2 1 | 4 | | 0.701942 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.014135 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.014135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199688 Printed all double excitations greater than 0.011170 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2112372841214096 Iter. 1: Coupled cluster CCSD energy : -460.2239021565855523 Iter. 2: Coupled cluster CCSD energy : -460.2265053045334184 Iter. 3: Coupled cluster CCSD energy : -460.2266300669564316 Iter. 4: Coupled cluster CCSD energy : -460.2266293188695272 Iter. 5: Coupled cluster CCSD energy : -460.2266259517796243 Iter. 6: Coupled cluster CCSD energy : -460.2266267589046151 Iter. 7: Coupled cluster CCSD energy : -460.2266267193940621 Iter. 8: Coupled cluster CCSD energy : -460.2266267094713044 CCSD energy converged to within 0.10D-07 is -460.226626709471 Final 2-norm of the CC vector function: 8.54708517D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0648917192 Total RSTAR energy: -460.2112372841 Total CCSD energy: -460.2266267095 +--------------------------------------------+ ! 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: 551 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 0.5401398838 14.6979539052 2 0.7985903322 21.7307483569 3 0.8507126559 23.1490689328 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.686486825673001 @@ 1 2 -459.428036377231251 @@ 1 3 -459.375914053539304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0497 % Double Excitation Contribution : 3.9503 % ||T1||/||T2|| : 4.9310 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 | 9 | | 0.971400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.054984 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.060006 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.071536 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045153 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.040276 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045153 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.040276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6199 % Double Excitation Contribution : 4.3801 % ||T1||/||T2|| : 4.6723 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 | 10 | | 0.899203 | | 2 2 | 2 1 | 18 | | -0.234065 | | 3 3 | 2 1 | 21 | | -0.234065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.053746 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.047541 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.046636 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.046636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7112 % Double Excitation Contribution : 3.2888 % ||T1||/||T2|| : 5.4227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.695161 | | 3 3 | 1 1 | 20 | | 0.695161 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.036404 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.052676 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.036404 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.052676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036270 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.4747167510 12.9176999026 2 0.6965397219 18.9538099906 3 0.7562234162 20.5778859273 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.751909958463784 @@ 1 2 -459.530086987555421 @@ 1 3 -459.470403293251309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1380 % Double Excitation Contribution (+/-): 0.1646 % / 0.6974 % ||T1||/||T2|| : 10.7241 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 | 9 | | 0.951010 | | 1 1 | 2 2 | 10 | | -0.246136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.025704 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.019041 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021602 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2052 % Double Excitation Contribution (+/-): 0.1286 % / 0.6662 % ||T1||/||T2|| : 11.1721 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 | 9 | | 0.248330 | | 1 1 | 2 2 | 10 | | 0.939065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019020 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023168 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018711 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022577 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5668 % Double Excitation Contribution (+/-): 0.1024 % / 0.3309 % ||T1||/||T2|| : 15.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.287237 | | 1 1 | 3 2 | 11 | | -0.204734 | | 2 2 | 1 1 | 17 | | 0.651348 | | 3 3 | 1 1 | 20 | | 0.651348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.014458 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.013572 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.013572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199566 Printed all double excitations greater than 0.013164 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.3591863791 9.7739585645 2 0.6079930312 16.5443319695 3 0.8221716726 22.3724292697 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.867440330376951 @@ 2 2 -459.618633678250660 @@ 2 3 -459.404455036871468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6364 % Double Excitation Contribution : 3.3636 % ||T1||/||T2|| : 5.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.971342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.060142 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.040576 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.059027 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.042043 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.052374 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.038524 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.038524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196608 Printed all double excitations greater than 0.036680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6982 % Double Excitation Contribution : 3.3018 % ||T1||/||T2|| : 5.4117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.967334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.067308 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.048503 | | 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.037834 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.037834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6507 % Double Excitation Contribution : 4.3493 % ||T1||/||T2|| : 4.6896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.971461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.059755 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.052301 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.044563 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.052693 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.047559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041710 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3373197294 9.1789367577 2 0.5716423849 15.5551805649 3 0.7958952473 21.6574113646 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.889306980095171 @@ 2 2 -459.654984324618567 @@ 2 3 -459.430731462190579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1226 % Double Excitation Contribution (+/-): 0.1681 % / 0.7093 % ||T1||/||T2|| : 10.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.970742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.028117 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.019799 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.020487 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.028852 | | 1 1 2 1 | 5 7 1 2 | 11 15 | (-) 221 | -0.019013 | | 1 3 2 3 | 3 2 1 1 | 9 21 | (-) 309 | 0.019013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2018 % Double Excitation Contribution (+/-): 0.1329 % / 0.6653 % ||T1||/||T2|| : 11.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.018820 | | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017995 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.019740 | | 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.019716 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.019716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9127 % Double Excitation Contribution (+/-): 0.1426 % / 0.9447 % ||T1||/||T2|| : 9.5379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.977005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.035444 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.027544 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020855 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.3591863791 9.7739585645 2 0.6079930312 16.5443319695 3 0.8221716726 22.3724292697 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.867440330376951 @@ 3 2 -459.618633678250660 @@ 3 3 -459.404455036871468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6364 % Double Excitation Contribution : 3.3636 % ||T1||/||T2|| : 5.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.971342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.059027 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.040576 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.038524 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.060142 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.042043 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.052374 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.038524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196608 Printed all double excitations greater than 0.036680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6982 % Double Excitation Contribution : 3.3018 % ||T1||/||T2|| : 5.4117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.967334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.048503 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.037834 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.067308 | | 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.037834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6507 % Double Excitation Contribution : 4.3493 % ||T1||/||T2|| : 4.6896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.971461 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.059755 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.044563 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.052301 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.052693 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.047559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041710 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3373197294 9.1789367577 2 0.5716423849 15.5551805649 3 0.7958952473 21.6574113646 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.889306980095171 @@ 3 2 -459.654984324618567 @@ 3 3 -459.430731462190579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1226 % Double Excitation Contribution (+/-): 0.1681 % / 0.7093 % ||T1||/||T2|| : 10.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.970742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019799 | | 1 1 3 1 | 6 1 1 2 | 13 9 | (-) 133 | 0.019013 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.028117 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.020487 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.028852 | | 3 2 1 2 | 3 1 1 1 | 3 17 | (-) 243 | 0.019013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2018 % Double Excitation Contribution (+/-): 0.1329 % / 0.6653 % ||T1||/||T2|| : 11.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.019740 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017995 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.019716 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.018820 | | 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.019716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9127 % Double Excitation Contribution (+/-): 0.1426 % / 0.9447 % ||T1||/||T2|| : 9.5379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.977005 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.035444 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024746 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.027544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020855 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.8491980507 23.1078544283 2 0.8507128419 23.1490739938 3 0.9127104047 24.8361134948 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.377428658760039 @@ 4 2 -459.375913867551390 @@ 4 3 -459.313916304767702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9769 % Double Excitation Contribution : 3.0231 % ||T1||/||T2|| : 5.6638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695807 | | 3 2 | 1 1 | 3 | | 0.695807 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.035279 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.035279 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.035279 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.035279 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.035040 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.035040 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.035040 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.035040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1534 % Double Excitation Contribution : 3.8466 % ||T1||/||T2|| : 4.9997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693152 | | 3 2 | 1 1 | 3 | | 0.693152 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.072566 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.052525 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.052525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2726 % Double Excitation Contribution : 2.7274 % ||T1||/||T2|| : 5.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.696748 | | 3 2 | 2 1 | 4 | | 0.696748 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.037687 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.037687 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.037687 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.037687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033030 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.8139805610 22.1495377839 2 0.8488690518 23.0989019122 3 0.8762300034 23.8434312792 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.412646148506497 @@ 4 2 -459.377757657680604 @@ 4 3 -459.350396706057097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3356 % Double Excitation Contribution (+/-): 0.0996 % / 0.5647 % ||T1||/||T2|| : 12.2278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703462 | | 3 2 | 1 1 | 3 | | 0.703462 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.016969 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.016969 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017670 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1294 % Double Excitation Contribution (+/-): 0.1181 % / 1.7524 % ||T1||/||T2|| : 7.2429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699934 | | 3 2 | 1 1 | 3 | | -0.699934 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.076605 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.044399 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.044399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4167 % Double Excitation Contribution (+/-): 0.0733 % / 0.5101 % ||T1||/||T2|| : 13.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.701313 | | 3 2 | 2 1 | 4 | | 0.701313 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.019662 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.019662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015275 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2266267094713044 Iter. 1: Coupled cluster CC3 energy : -460.2286606582734407 Iter. 2: Coupled cluster CC3 energy : -460.2288050995591107 Iter. 3: Coupled cluster CC3 energy : -460.2288333495162078 Iter. 4: Coupled cluster CC3 energy : -460.2288334732855901 Iter. 5: Coupled cluster CC3 energy : -460.2288329354399821 Iter. 6: Coupled cluster CC3 energy : -460.2288327968591375 Iter. 7: Coupled cluster CC3 energy : -460.2288327493460542 Iter. 8: Coupled cluster CC3 energy : -460.2288327523626776 CC3 energy converged to within 0.10D-07 is -460.228832752363 Final 2-norm of the CC vector function: 1.48612551D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0648917192 Total RSTAR energy: -460.2266267095 Total CC3 energy: -460.2288327524 +--------------------------------------------+ ! 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: 551 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= 0.850713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5382971353 14.6478101687 2 0.7961546432 21.6644698863 3 0.8391516957 22.8344792017 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.690535617027308 @@ 1 2 -459.432678109177289 @@ 1 3 -459.389681056678796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5198 % Double Excitation Contribution : 4.4802 % ||T1||/||T2|| : 4.6174 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 | 9 | | 0.968598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.058194 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.068848 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.075558 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047383 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.043901 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047383 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.043901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6442 % Double Excitation Contribution : 5.3558 % ||T1||/||T2|| : 4.2037 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 | 10 | | 0.890284 | | 2 2 | 2 1 | 18 | | -0.232102 | | 3 3 | 2 1 | 21 | | -0.232102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.055450 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.047879 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.049694 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047801 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.194570 Printed all double excitations greater than 0.046285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.3380 % Double Excitation Contribution : 40.6620 % ||T1||/||T2|| : 1.2080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.672776 | | 1 1 | 2 2 | 10 | | -0.219241 | | 2 2 | 1 1 | 17 | | 0.192539 | | 3 3 | 1 1 | 20 | | 0.192539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.150308 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.262496 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.246628 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.262496 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.246628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.154062 Printed all double excitations greater than 0.127534 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= 0.839152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538303 14.647974 2 0.796166 21.664787 3 0.839289 22.838214 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= 0.839289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538303 14.647972 2 0.796166 21.664783 3 0.839288 22.838185 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.389544868906341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5208 % Double Excitation Contribution : 4.4792 % ||T1||/||T2|| : 4.6179 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 | 9 | | 0.968603 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.058193 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.068829 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.075555 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047382 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.043900 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047382 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.043900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6499 % Double Excitation Contribution : 5.3501 % ||T1||/||T2|| : 4.2061 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 | 10 | | 0.890355 | | 2 2 | 2 1 | 18 | | -0.232104 | | 3 3 | 2 1 | 21 | | -0.232104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.055455 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.047818 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.049693 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047808 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.194576 Printed all double excitations greater than 0.046261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.4263 % Double Excitation Contribution : 40.5737 % ||T1||/||T2|| : 1.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.673372 | | 1 1 | 2 2 | 10 | | -0.218846 | | 2 2 | 1 1 | 17 | | 0.192829 | | 3 3 | 1 1 | 20 | | 0.192829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.150263 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.261928 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.246361 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.261929 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.246362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.154177 Printed all double excitations greater than 0.127395 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= 0.796166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538342 14.649044 2 0.796220 21.666248 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.432612782559545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5305 % Double Excitation Contribution : 4.4695 % ||T1||/||T2|| : 4.6232 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 | 9 | | 0.968656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.058133 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.068677 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.075487 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047338 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.043825 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047338 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.043825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6720 % Double Excitation Contribution : 5.3280 % ||T1||/||T2|| : 4.2153 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 | 10 | | 0.890497 | | 2 2 | 2 1 | 18 | | -0.232145 | | 3 3 | 2 1 | 21 | | -0.232145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.055427 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.047645 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.049662 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047789 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194599 Printed all double excitations greater than 0.046165 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538542 14.654482 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538542 14.654480 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.690290514697040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5808 % Double Excitation Contribution : 4.4192 % ||T1||/||T2|| : 4.6507 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 | 9 | | 0.968925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.057856 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.067739 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.075188 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047159 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.043495 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047159 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.043495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042044 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.756223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4738217577 12.8933458958 2 0.6953131156 18.9204323361 3 0.7545375118 20.5320101339 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.755010994664190 @@ 1 2 -459.533519636717131 @@ 1 3 -459.474295240581853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0528 % Double Excitation Contribution (+/-): 0.1783 % / 0.7689 % ||T1||/||T2|| : 10.2260 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 | 9 | | 0.950790 | | 1 1 | 2 2 | 10 | | -0.245298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020239 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.027252 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.020026 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022495 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1339 % Double Excitation Contribution (+/-): 0.1398 % / 0.7264 % ||T1||/||T2|| : 10.6985 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 | 9 | | 0.246354 | | 1 1 | 2 2 | 10 | | 0.938793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.020556 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.024105 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019470 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023299 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5245 % Double Excitation Contribution (+/-): 0.1083 % / 0.3673 % ||T1||/||T2|| : 14.4670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.286392 | | 1 1 | 3 2 | 11 | | -0.203398 | | 2 2 | 1 1 | 17 | | 0.651575 | | 3 3 | 1 1 | 20 | | 0.651575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.016339 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.014536 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.014536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013792 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= 0.754538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473822 12.893340 2 0.695313 18.920438 3 0.754538 20.532031 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.474294480456024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0528 % Double Excitation Contribution (+/-): 0.1783 % / 0.7689 % ||T1||/||T2|| : 10.2260 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 | 9 | | 0.950791 | | 1 1 | 2 2 | 10 | | -0.245297 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020239 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.027252 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.020026 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022495 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1339 % Double Excitation Contribution (+/-): 0.1398 % / 0.7264 % ||T1||/||T2|| : 10.6985 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 | 9 | | 0.246352 | | 1 1 | 2 2 | 10 | | 0.938794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.020556 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.024105 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019470 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023299 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5245 % Double Excitation Contribution (+/-): 0.1083 % / 0.3673 % ||T1||/||T2|| : 14.4670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.286392 | | 1 1 | 3 2 | 11 | | -0.203398 | | 2 2 | 1 1 | 17 | | 0.651575 | | 3 3 | 1 1 | 20 | | 0.651575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.016339 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.014536 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.014536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013792 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= 0.695313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473849 12.894099 2 0.695353 18.921512 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.533479951744596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.1780 % / 0.7677 % ||T1||/||T2|| : 10.2346 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 | 9 | | 0.950800 | | 1 1 | 2 2 | 10 | | -0.245305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020202 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.027222 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.020010 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022477 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1354 % Double Excitation Contribution (+/-): 0.1395 % / 0.7252 % ||T1||/||T2|| : 10.7078 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 | 9 | | 0.246378 | | 1 1 | 2 2 | 10 | | 0.938796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.020530 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.024087 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019453 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023282 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018597 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473957 12.897026 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473957 12.897026 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.754875760312416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0607 % Double Excitation Contribution (+/-): 0.1770 % / 0.7623 % ||T1||/||T2|| : 10.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.950832 | | 1 1 | 2 2 | 10 | | -0.245308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020054 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.027107 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.019945 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022418 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019384 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.822172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3573818309 9.7248543100 2 0.6058562956 16.4861884356 3 0.8200658646 22.3151273191 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.871450921472899 @@ 2 2 -459.622976456761535 @@ 2 3 -459.408766887763761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2099 % Double Excitation Contribution : 3.7901 % ||T1||/||T2|| : 5.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.968780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.070079 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.043560 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.063097 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044998 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.055078 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.039420 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.039420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3627 % Double Excitation Contribution : 3.6373 % ||T1||/||T2|| : 5.1471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.965573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070575 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.050723 | | 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.038496 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.038496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8417 % Double Excitation Contribution : 5.1583 % ||T1||/||T2|| : 4.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.967114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.085495 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.054764 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.055308 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053896 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.048147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194773 Printed all double excitations greater than 0.045424 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= 0.820066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357383 9.724881 2 0.605858 16.486226 3 0.820068 22.315177 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.408765067082584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2099 % Double Excitation Contribution : 3.7901 % ||T1||/||T2|| : 5.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.968780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.070079 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.043560 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.063097 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044998 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.055078 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.039420 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.039420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3627 % Double Excitation Contribution : 3.6373 % ||T1||/||T2|| : 5.1472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.965574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070575 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.050723 | | 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.038496 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.038496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8417 % Double Excitation Contribution : 5.1583 % ||T1||/||T2|| : 4.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.967114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.085495 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.054764 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.055308 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053896 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.048147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194773 Printed all double excitations greater than 0.045424 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= 0.605858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357530 9.728885 2 0.606030 16.490907 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= 0.606030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357530 9.728883 2 0.606030 16.490904 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.622803167713130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2439 % Double Excitation Contribution : 3.7561 % ||T1||/||T2|| : 5.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.968986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.069220 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.043303 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.062801 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044805 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.054850 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.039352 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.039352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3887 % Double Excitation Contribution : 3.6113 % ||T1||/||T2|| : 5.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.965720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070376 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.050544 | | 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.038452 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.038452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038007 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357685 9.733111 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357685 9.733109 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.871147565962815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2769 % Double Excitation Contribution : 3.7231 % ||T1||/||T2|| : 5.0852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.969184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.068357 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.043071 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.062509 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044621 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.054638 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.039286 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.039286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038591 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.795895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3358901701 9.1400364706 2 0.5699457840 15.5090137085 3 0.7937406436 21.5987816158 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.892942582276874 @@ 2 2 -459.658886968317972 @@ 2 3 -459.435092108771983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1866 % / 0.7952 % ||T1||/||T2|| : 10.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.969746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032748 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.021227 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.021961 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1031 % Double Excitation Contribution (+/-): 0.1531 % / 0.7438 % ||T1||/||T2|| : 10.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022745 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.020080 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.021817 | | 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.020051 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5978 % Double Excitation Contribution (+/-): 0.1485 % / 1.2537 % ||T1||/||T2|| : 8.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.975163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.055285 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028686 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.032625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023683 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= 0.793741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335890 9.140028 2 0.569946 15.509019 3 0.793741 21.598800 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.435091431585931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1866 % / 0.7952 % ||T1||/||T2|| : 10.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.969747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032748 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.021227 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.021961 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1031 % Double Excitation Contribution (+/-): 0.1531 % / 0.7438 % ||T1||/||T2|| : 10.5117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022745 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.020079 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.021817 | | 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.020051 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5978 % Double Excitation Contribution (+/-): 0.1485 % / 1.2537 % ||T1||/||T2|| : 8.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.975163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.055285 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028686 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.032625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023683 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= 0.569946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336022 9.143629 2 0.570097 15.513123 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= 0.570097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336022 9.143630 2 0.570097 15.513123 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.658735966872598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0268 % Double Excitation Contribution (+/-): 0.1851 % / 0.7881 % ||T1||/||T2|| : 10.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.969837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032329 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.021104 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.021861 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1115 % Double Excitation Contribution (+/-): 0.1512 % / 0.7372 % ||T1||/||T2|| : 10.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022269 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.019986 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.021670 | | 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.020029 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.020029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018852 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336148 9.147041 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336148 9.147041 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.892685155122933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0344 % Double Excitation Contribution (+/-): 0.1838 % / 0.7818 % ||T1||/||T2|| : 10.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.969916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.031954 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.021002 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.021773 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019653 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.822172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3573818309 9.7248543100 2 0.6058562956 16.4861884356 3 0.8200658646 22.3151273191 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.871450921472899 @@ 3 2 -459.622976456761535 @@ 3 3 -459.408766887763761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2099 % Double Excitation Contribution : 3.7901 % ||T1||/||T2|| : 5.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.968780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.063097 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043560 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.039420 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.070079 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044998 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.055078 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.039420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3627 % Double Excitation Contribution : 3.6373 % ||T1||/||T2|| : 5.1471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.965573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.050723 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.038496 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070575 | | 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.038496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8417 % Double Excitation Contribution : 5.1583 % ||T1||/||T2|| : 4.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.967114 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.085495 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.055308 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.054764 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053896 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.048147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194773 Printed all double excitations greater than 0.045424 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= 0.820066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357383 9.724881 2 0.605858 16.486226 3 0.820068 22.315177 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.408765067082584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2099 % Double Excitation Contribution : 3.7901 % ||T1||/||T2|| : 5.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.968780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.063097 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043560 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.039420 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.070079 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044998 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.055078 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.039420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3627 % Double Excitation Contribution : 3.6373 % ||T1||/||T2|| : 5.1472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.965574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.050723 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.038496 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070575 | | 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.038496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8417 % Double Excitation Contribution : 5.1583 % ||T1||/||T2|| : 4.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.967114 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.085495 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.055308 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.054764 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053896 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.048147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194773 Printed all double excitations greater than 0.045424 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= 0.605858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357530 9.728885 2 0.606030 16.490907 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= 0.606030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357530 9.728883 2 0.606030 16.490904 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.622803167713130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2439 % Double Excitation Contribution : 3.7561 % ||T1||/||T2|| : 5.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.968986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.062801 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043303 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.039352 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.069220 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044805 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.054850 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.039352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3887 % Double Excitation Contribution : 3.6113 % ||T1||/||T2|| : 5.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.965720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.050544 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.038452 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070376 | | 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.038452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038007 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357685 9.733111 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357685 9.733109 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.871147565962815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2769 % Double Excitation Contribution : 3.7231 % ||T1||/||T2|| : 5.0852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.969184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.062509 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043071 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.039286 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.068357 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044621 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.054638 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.039286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038591 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.795895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3358901701 9.1400364706 2 0.5699457840 15.5090137085 3 0.7937406436 21.5987816158 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.892942582276874 @@ 3 2 -459.658886968317972 @@ 3 3 -459.435092108771983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1866 % / 0.7952 % ||T1||/||T2|| : 10.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.969746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021227 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032748 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.021961 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1031 % Double Excitation Contribution (+/-): 0.1531 % / 0.7438 % ||T1||/||T2|| : 10.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.021817 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.020051 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022745 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.020080 | | 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5978 % Double Excitation Contribution (+/-): 0.1485 % / 1.2537 % ||T1||/||T2|| : 8.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.975163 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.055285 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.032625 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.028686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023683 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= 0.793741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335890 9.140028 2 0.569946 15.509019 3 0.793741 21.598800 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.435091431585931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1866 % / 0.7952 % ||T1||/||T2|| : 10.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.969747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021227 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032748 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.021961 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1031 % Double Excitation Contribution (+/-): 0.1531 % / 0.7438 % ||T1||/||T2|| : 10.5117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.021817 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.020051 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022745 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.020079 | | 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5978 % Double Excitation Contribution (+/-): 0.1485 % / 1.2537 % ||T1||/||T2|| : 8.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.975163 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.055285 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.032625 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.028686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023683 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= 0.569946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336022 9.143629 2 0.570097 15.513123 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= 0.570097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336022 9.143630 2 0.570097 15.513123 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.658735966872598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0268 % Double Excitation Contribution (+/-): 0.1851 % / 0.7881 % ||T1||/||T2|| : 10.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.969837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021104 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032329 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.021861 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1115 % Double Excitation Contribution (+/-): 0.1512 % / 0.7372 % ||T1||/||T2|| : 10.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.021670 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.020029 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022269 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.019986 | | 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.020029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018852 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336148 9.147041 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336148 9.147041 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.892685155122933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0344 % Double Excitation Contribution (+/-): 0.1838 % / 0.7818 % ||T1||/||T2|| : 10.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.969916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021002 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.031954 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.021773 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019653 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.912710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8443151329 22.9749834765 2 0.8470051304 23.0481820306 3 0.8691104743 23.6496990375 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.384517619429971 @@ 4 2 -459.381827621980449 @@ 4 3 -459.359722278046434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7772 % Double Excitation Contribution : 23.2228 % ||T1||/||T2|| : 1.8183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.618293 | | 3 2 | 1 1 | 3 | | 0.618293 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.377372 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.161824 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.161824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.175245 Printed all double excitations greater than 0.096380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7922 % Double Excitation Contribution : 3.2078 % ||T1||/||T2|| : 5.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695072 | | 3 2 | 1 1 | 3 | | 0.695072 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.036306 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.036306 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.036306 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.036306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196766 Printed all double excitations greater than 0.035821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5861 % Double Excitation Contribution : 76.4139 % ||T1||/||T2|| : 0.5556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.333262 | | 3 2 | 1 1 | 3 | | 0.333262 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.764622 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.251623 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.251623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.097131 Printed all double excitations greater than 0.174830 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= 0.869110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844659 22.984337 2 0.847041 23.049156 3 0.870440 23.685884 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= 0.870440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844649 22.984069 2 0.847040 23.049129 3 0.870400 23.684786 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.358432869764044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6452 % Double Excitation Contribution : 21.3548 % ||T1||/||T2|| : 1.9191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.625878 | | 3 2 | 1 1 | 3 | | 0.625878 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.358119 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.155806 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.155806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.177364 Printed all double excitations greater than 0.092423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7950 % Double Excitation Contribution : 3.2050 % ||T1||/||T2|| : 5.4955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695082 | | 3 2 | 1 1 | 3 | | 0.695082 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.036285 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.036285 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.036285 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.036285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8059 % Double Excitation Contribution : 78.1941 % ||T1||/||T2|| : 0.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.318747 | | 3 2 | 1 1 | 3 | | 0.318747 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.772391 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.256483 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.256483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.093394 Printed all double excitations greater than 0.176855 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= 0.847040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844817 22.988636 2 0.847058 23.049608 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.381775211912441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5617 % Double Excitation Contribution : 20.4383 % ||T1||/||T2|| : 1.9730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.629552 | | 3 2 | 1 1 | 3 | | 0.629552 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.348362 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.152689 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.152689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.178395 Printed all double excitations greater than 0.090417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7950 % Double Excitation Contribution : 3.2050 % ||T1||/||T2|| : 5.4955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695082 | | 3 2 | 1 1 | 3 | | 0.695082 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.036285 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.036285 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.036285 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.036285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035805 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844832 22.989036 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.384001184983731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5617 % Double Excitation Contribution : 20.4383 % ||T1||/||T2|| : 1.9730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.629552 | | 3 2 | 1 1 | 3 | | 0.629552 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.348362 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.152689 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.152689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.178395 Printed all double excitations greater than 0.090417 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.876230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8065297969 21.9467921799 2 0.8116986113 22.0874427745 3 0.8509970627 23.1568080351 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.422302955474549 @@ 4 2 -459.417134141072438 @@ 4 3 -459.377835689645963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1238 % Double Excitation Contribution (+/-): 0.7506 % / 83.1256 % ||T1||/||T2|| : 0.4384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.272719 | | 3 2 | 1 1 | 3 | | 0.272719 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.787581 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.281008 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.281008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.080309 Printed all double excitations greater than 0.183168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2843 % Double Excitation Contribution (+/-): 0.1023 % / 0.6135 % ||T1||/||T2|| : 11.7778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703220 | | 3 2 | 1 1 | 3 | | 0.703220 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017229 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017229 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019107 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9893 % Double Excitation Contribution (+/-): 0.2958 % / 1.7149 % ||T1||/||T2|| : 6.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699875 | | 3 2 | 1 1 | 3 | | -0.699875 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.094794 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.042284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028360 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= 0.850997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807451 21.971866 2 0.811714 22.087858 3 0.851072 23.158857 Converged root to diff. -0.000075 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.377760391515778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7914 % Double Excitation Contribution (+/-): 0.7441 % / 82.4646 % ||T1||/||T2|| : 0.4492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.278714 | | 3 2 | 1 1 | 3 | | 0.278714 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.783775 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.280646 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.280646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.081955 Printed all double excitations greater than 0.182438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2843 % Double Excitation Contribution (+/-): 0.1023 % / 0.6135 % ||T1||/||T2|| : 11.7778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703220 | | 3 2 | 1 1 | 3 | | 0.703220 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017229 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017229 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019107 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9450 % Double Excitation Contribution (+/-): 0.2976 % / 1.7574 % ||T1||/||T2|| : 6.9038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699718 | | 3 2 | 1 1 | 3 | | -0.699718 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.096664 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.042483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 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= 0.811714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808845 22.009790 2 0.811737 22.088493 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.417095541465017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8747 % Double Excitation Contribution (+/-): 0.7344 % / 81.3910 % ||T1||/||T2|| : 0.4665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.288042 | | 3 2 | 1 1 | 3 | | 0.288042 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.777703 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.279870 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.279870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.084557 Printed all double excitations greater than 0.181246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2843 % Double Excitation Contribution (+/-): 0.1023 % / 0.6135 % ||T1||/||T2|| : 11.7778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703220 | | 3 2 | 1 1 | 3 | | 0.703220 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017229 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017229 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019107 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016920 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808936 22.012267 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.419896817615779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9246 % Double Excitation Contribution (+/-): 0.7338 % / 81.3416 % ||T1||/||T2|| : 0.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.288521 | | 3 2 | 1 1 | 3 | | 0.288521 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.777324 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.279978 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.279978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.084675 Printed all double excitations greater than 0.181191 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0648917192 Total MP2 energy: -460.2109066987 Total CC2 energy: -460.2112372841 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5456015 | 14.84657 | 119745.691 | 97.48 | | ^1A1 | 2 | 0.8072278 | 21.96578 | 177166.016 | 97.83 | | ^1A1 | 3 | 0.8572440 | 23.32680 | 188143.308 | 98.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4782805 | 13.01468 | 104970.445 | 99.41 | | ^3A1 | 2 | 0.7009437 | 19.07365 | 153839.353 | 99.50 | | ^3A1 | 3 | 0.7583935 | 20.63694 | 166448.123 | 99.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3624641 | 9.86315 | 79551.682 | 97.73 | | ^1B1 | 2 | 0.6130974 | 16.68323 | 134559.325 | 97.96 | | ^1B1 | 3 | 0.8320250 | 22.64055 | 182608.386 | 97.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3395743 | 9.24029 | 74527.950 | 99.34 | | ^3B1 | 2 | 0.5750546 | 15.64803 | 126209.890 | 99.44 | | ^3B1 | 3 | 0.8038476 | 21.87381 | 176424.164 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3624641 | 9.86315 | 79551.682 | 97.73 | | ^1B2 | 2 | 0.6130974 | 16.68323 | 134559.325 | 97.96 | | ^1B2 | 3 | 0.8320250 | 22.64055 | 182608.386 | 97.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3395743 | 9.24029 | 74527.950 | 99.34 | | ^3B2 | 2 | 0.5750546 | 15.64803 | 126209.890 | 99.44 | | ^3B2 | 3 | 0.8038476 | 21.87381 | 176424.164 | 99.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8564684 | 23.30569 | 187973.082 | 98.54 | | ^1A2 | 2 | 0.8572441 | 23.32680 | 188143.341 | 98.54 | | ^1A2 | 3 | 0.9186174 | 24.99685 | 201613.220 | 98.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8183461 | 22.26833 | 179606.196 | 99.62 | | ^3A2 | 2 | 0.8593388 | 23.38380 | 188603.067 | 99.57 | | ^3A2 | 3 | 0.8802857 | 23.95379 | 193200.372 | 99.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6656357680 2 ^1A1 -459.4040095146 3 ^1A1 -459.3539932887 1 ^3A1 -459.7329567420 2 ^3A1 -459.5102936084 3 ^3A1 -459.4528438273 1 ^1B1 -459.8487731474 2 ^1B1 -459.5981398817 3 ^1B1 -459.3792122500 1 ^3B1 -459.8716629540 2 ^3B1 -459.6361827061 3 ^3B1 -459.4073896390 1 ^1B2 -459.8487731474 2 ^1B2 -459.5981398817 3 ^1B2 -459.3792122500 1 ^3B2 -459.8716629540 2 ^3B2 -459.6361827061 3 ^3B2 -459.4073896390 1 ^1A2 -459.3547688943 2 ^1A2 -459.3539931395 3 ^1A2 -459.2926198535 1 ^3A2 -459.3928912329 2 ^3A2 -459.3518984718 3 ^3A2 -459.3309516086 Total SCF energy: -460.0648917192 Total RSTAR energy: -460.2112372841 Total CCSD energy: -460.2266267095 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5401399 | 14.69795 | 118547.001 | 96.05 | | ^1A1 | 2 | 0.7985903 | 21.73075 | 175270.317 | 95.62 | | ^1A1 | 3 | 0.8507127 | 23.14907 | 186709.845 | 96.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4747168 | 12.91770 | 104188.283 | 99.14 | | ^3A1 | 2 | 0.6965397 | 18.95381 | 152872.797 | 99.21 | | ^3A1 | 3 | 0.7562234 | 20.57789 | 165971.854 | 99.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3591864 | 9.77396 | 78832.297 | 96.64 | | ^1B1 | 2 | 0.6079930 | 16.54433 | 133439.045 | 96.70 | | ^1B1 | 3 | 0.8221717 | 22.37243 | 180445.823 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3373197 | 9.17894 | 74033.123 | 99.12 | | ^3B1 | 2 | 0.5716424 | 15.55518 | 125461.001 | 99.20 | | ^3B1 | 3 | 0.7958952 | 21.65741 | 174678.814 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3591864 | 9.77396 | 78832.297 | 96.64 | | ^1B2 | 2 | 0.6079930 | 16.54433 | 133439.045 | 96.70 | | ^1B2 | 3 | 0.8221717 | 22.37243 | 180445.823 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3373197 | 9.17894 | 74033.123 | 99.12 | | ^3B2 | 2 | 0.5716424 | 15.55518 | 125461.001 | 99.20 | | ^3B2 | 3 | 0.7958952 | 21.65741 | 174678.814 | 98.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8491981 | 23.10785 | 186377.427 | 96.98 | | ^1A2 | 2 | 0.8507128 | 23.14907 | 186709.886 | 96.15 | | ^1A2 | 3 | 0.9127104 | 24.83611 | 200316.778 | 97.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8139806 | 22.14954 | 178648.082 | 99.34 | | ^3A2 | 2 | 0.8488691 | 23.09890 | 186305.221 | 98.13 | | ^3A2 | 3 | 0.8762300 | 23.84343 | 192310.255 | 99.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6864868257 2 ^1A1 -459.4280363772 3 ^1A1 -459.3759140535 1 ^3A1 -459.7519099585 2 ^3A1 -459.5300869876 3 ^3A1 -459.4704032933 1 ^1B1 -459.8674403304 2 ^1B1 -459.6186336783 3 ^1B1 -459.4044550369 1 ^3B1 -459.8893069801 2 ^3B1 -459.6549843246 3 ^3B1 -459.4307314622 1 ^1B2 -459.8674403304 2 ^1B2 -459.6186336783 3 ^1B2 -459.4044550369 1 ^3B2 -459.8893069801 2 ^3B2 -459.6549843246 3 ^3B2 -459.4307314622 1 ^1A2 -459.3774286588 2 ^1A2 -459.3759138676 3 ^1A2 -459.3139163048 1 ^3A2 -459.4126461485 2 ^3A2 -459.3777576577 3 ^3A2 -459.3503967061 Total SCF energy: -460.0648917192 Total RSTAR energy: -460.2266267095 Total CC3 energy: -460.2288327524 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5385422 | 14.65448 | 118196.358 | 95.58 | | ^1A1 | 2 | 0.7962200 | 21.66625 | 174750.083 | 94.67 | | ^1A1 | 3 | 0.8392879 | 22.83819 | 184202.397 | 59.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4739570 | 12.89703 | 104021.535 | 99.06 | | ^3A1 | 2 | 0.6953528 | 18.92151 | 152612.298 | 99.14 | | ^3A1 | 3 | 0.7545383 | 20.53203 | 165602.008 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3576852 | 9.73311 | 78502.824 | 96.28 | | ^1B1 | 2 | 0.6060296 | 16.49090 | 133008.118 | 96.39 | | ^1B1 | 3 | 0.8200677 | 22.31518 | 179984.051 | 94.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3361476 | 9.14704 | 73775.869 | 99.03 | | ^3B1 | 2 | 0.5700968 | 15.51312 | 125121.781 | 99.11 | | ^3B1 | 3 | 0.7937413 | 21.59880 | 174206.082 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3576852 | 9.73311 | 78502.824 | 96.28 | | ^1B2 | 2 | 0.6060296 | 16.49090 | 133008.118 | 96.39 | | ^1B2 | 3 | 0.8200677 | 22.31518 | 179984.051 | 94.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3361476 | 9.14704 | 73775.869 | 99.03 | | ^3B2 | 2 | 0.5700968 | 15.51312 | 125121.781 | 99.11 | | ^3B2 | 3 | 0.7937413 | 21.59880 | 174206.082 | 98.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8448316 | 22.98904 | 185419.095 | 79.56 | | ^1A2 | 2 | 0.8470575 | 23.04961 | 185907.640 | 96.79 | | ^1A2 | 3 | 0.8703999 | 23.68479 | 191030.692 | 21.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8089359 | 22.01227 | 177540.914 | 17.92 | | ^3A2 | 2 | 0.8117372 | 22.08849 | 178155.723 | 99.28 | | ^3A2 | 3 | 0.8510724 | 23.15886 | 186788.791 | 97.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6902905147 2 ^1A1 -459.4326127826 3 ^1A1 -459.3895448689 1 ^3A1 -459.7548757603 2 ^3A1 -459.5334799517 3 ^3A1 -459.4742944805 1 ^1B1 -459.8711475660 2 ^1B1 -459.6228031677 3 ^1B1 -459.4087650671 1 ^3B1 -459.8926851551 2 ^3B1 -459.6587359669 3 ^3B1 -459.4350914316 1 ^1B2 -459.8711475660 2 ^1B2 -459.6228031677 3 ^1B2 -459.4087650671 1 ^3B2 -459.8926851551 2 ^3B2 -459.6587359669 3 ^3B2 -459.4350914316 1 ^1A2 -459.3840011850 2 ^1A2 -459.3817752119 3 ^1A2 -459.3584328698 1 ^3A2 -459.4198968176 2 ^3A2 -459.4170955415 3 ^3A2 -459.3777603915 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 146.835 60.963 Date and time (Linux) : Thu Jan 16 08:09:34 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 27 seconds Total wall time used in DALTON: 1 minute 1 second Date and time (Linux) : Thu Jan 16 08:09:34 2020 Host name : nazare094.cluster