************************************************************************ *************** 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 23 07:31:25 2020 Host name : nazare065.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" 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 ---------------------------- 9 : 0.00000000 0.00000000 0.32363627 Isotope 1 3 : 0.00000000 0.00000000 -0.87636373 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8763637289 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.066131 0.000000 1.000000 0.000000 IC 2.066131 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 244601.66 MHz ( 8.159033 cm-1) @ Nuclear repulsion energy : 22.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.28363525 0.72092886 2.40475982 Time used in DERHAM is 0.16 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.43 seconds Total CPU time used in HERMIT: 4.85 seconds Total wall time used in HERMIT: 1.51 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: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.394731 -3.158043 -1.247899 -0.404883 -0.177688 -0.105956 Huckel EWMO eigenvalues for symmetry : 2 -0.747648 -0.112352 Huckel EWMO eigenvalues for symmetry : 3 -0.747648 -0.112352 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:31:27 2020 Host name : nazare065.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 12 @ 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 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 ) CPU time used in FORMSUP is 1.17 seconds WALL time used in FORMSUP is 0.59 seconds @ 1 -103.771851089 5.91D+00 -1.04D+02 4 1 1 0 Virial theorem: -V/T = 1.897107 @ MULPOP Li 0.99; F -0.99; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.681075242 1.15D+00 -9.09D-01 4 1 1 0 Virial theorem: -V/T = 1.937375 @ MULPOP Li -0.20; F 0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -104.820091764 4.44D-01 -1.39D-01 4 1 1 0 Virial theorem: -V/T = 1.937441 @ MULPOP Li -0.56; F 0.56; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -104.910005089 4.24D-01 -8.99D-02 4 1 1 0 Virial theorem: -V/T = 1.947634 @ MULPOP Li -0.79; F 0.79; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -104.960792266 3.79D-01 -5.08D-02 4 1 1 0 Virial theorem: -V/T = 1.949773 @ MULPOP Li -0.91; F 0.91; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.026949756 3.29D-01 -6.62D-02 4 1 1 0 Virial theorem: -V/T = 1.956928 @ MULPOP Li -1.14; F 1.14; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.045583094 1.75D-01 -1.86D-02 4 1 1 0 Virial theorem: -V/T = 1.957408 @ MULPOP Li -1.23; F 1.23; 7 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 8 -105.053178025 4.32D-02 -7.59D-03 4 1 1 0 Virial theorem: -V/T = 1.958021 @ MULPOP Li -1.32; F 1.32; ----------------------------------------------------------------------------- @ 9 -105.053331640 2.02D-02 -1.54D-04 4 1 1 0 Virial theorem: -V/T = 1.958417 @ MULPOP Li -1.32; F 1.32; ----------------------------------------------------------------------------- @ 10 -105.053367053 8.20D-03 -3.54D-05 4 1 1 0 Virial theorem: -V/T = 1.958661 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 11 -105.053373954 1.24D-03 -6.90D-06 4 1 1 0 Virial theorem: -V/T = 1.958602 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 12 -105.053374269 2.00D-04 -3.15D-07 4 1 1 0 Virial theorem: -V/T = 1.958602 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 13 -105.053374277 3.56D-05 -7.21D-09 4 1 1 0 Virial theorem: -V/T = 1.958600 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 14 -105.053374277 5.99D-06 -2.39D-10 4 1 1 0 Virial theorem: -V/T = 1.958600 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 15 -105.053374277 1.92D-06 -6.25D-12 4 1 1 0 Virial theorem: -V/T = 1.958600 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 16 -105.053374277 4.77D-07 -4.55D-13 4 1 1 0 @ *** DIIS converged in 16 iterations ! @ Converged SCF energy, gradient: -105.053374276880 4.77D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.69732961 -3.51988242 -1.56714308 -0.26133035 0.02301843 0.04039409 0.10620857 0.11734053 0.17146492 0.17843473 0.24304685 0.30668662 0.41219846 0.45259539 0.47179998 0.49930579 0.55667404 0.67681774 0.83899922 0.93465266 0.95062857 1.14927770 1.16054803 1.25157255 2 B1 -1.11352833 0.03350822 0.11798776 0.17460697 0.32105322 0.45502369 0.48415958 0.49633129 0.68170192 0.96289529 1.07604432 1.23450708 1.26146203 1.34591714 1.36274569 1.75742842 2.18926706 2.50444125 3.68113987 4.01679892 4.56266869 3 B2 -1.11352833 0.03350822 0.11798776 0.17460697 0.32105322 0.45502369 0.48415958 0.49633129 0.68170192 0.96289529 1.07604432 1.23450708 1.26146203 1.34591714 1.36274569 1.75742842 2.18926706 2.50444125 3.68113987 4.01679892 4.56266869 4 A2 0.17146492 0.45259539 0.49930579 0.95062857 1.16054803 1.25157255 1.33870101 1.86173552 2.53230985 4.65643401 5.87236572 11.35938780 11.62185587 14.77119795 15.19256018 31.55366493 E(LUMO) : 0.02301843 au (symmetry 1) - E(HOMO) : -0.26133035 au (symmetry 1) ------------------------------------------ gap : 0.28434879 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.129 1.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.053374276880 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -127.553374276880 @ Final gradient norm: 0.000000477159 Date and time (Linux) : Thu Jan 23 07:31:28 2020 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0014 -1.0665 0.1272 0.0673 -0.0339 -0.0430 -0.0413 2 Li :s 0.0042 -0.2719 -0.3687 0.3907 -0.0918 -0.1787 -0.0432 3 Li :s -0.0067 -0.9635 -0.0455 -0.1179 -17.8690 -20.3539 -32.4018 4 Li :s -0.0007 -0.8164 -0.0050 0.0503 37.6362 32.6387 74.7315 5 Li :s -0.0000 0.0258 -0.0002 -0.0716 -4.3439 -3.8883 -5.4889 6 Li :pz -0.0032 -0.3077 -0.0417 0.4802 -0.0653 -0.0815 0.2110 7 Li :pz 0.0046 0.2458 0.0417 0.0857 2.0242 -1.4036 6.4991 8 Li :pz 0.0001 0.0031 0.0012 -0.0135 0.5431 -0.7315 2.5175 9 Li :pz -0.0000 -0.0005 -0.0004 -0.0014 -0.8747 1.1073 -1.1653 10 Li :dxx -0.0002 0.0486 0.0193 -0.0377 -0.0427 0.0350 -0.2070 11 Li :dyy -0.0002 0.0486 0.0193 -0.0377 -0.0427 0.0350 -0.2070 12 Li :dzz -0.0007 -0.0061 0.0040 0.0440 0.0902 -0.0851 0.3873 13 Li :dxx 0.0016 0.2422 0.0061 -0.0522 -0.6949 0.2032 -1.8361 14 Li :dyy 0.0016 0.2422 0.0061 -0.0522 -0.6949 0.2032 -1.8361 15 Li :dzz 0.0018 0.2830 0.0051 -0.0666 -0.6933 0.1451 -2.3916 16 Li :dxx 0.0002 0.1282 0.0017 -0.0478 -4.1952 -3.5365 -8.7450 17 Li :dyy 0.0002 0.1282 0.0017 -0.0478 -4.1952 -3.5365 -8.7450 18 Li :dzz 0.0002 0.1263 0.0007 -0.0715 -4.2252 -3.4352 -8.6436 19 Li :fxxz -0.0006 -0.0284 0.0003 0.0160 -0.1295 0.0529 -0.3677 20 Li :fyyz -0.0006 -0.0284 0.0003 0.0160 -0.1295 0.0529 -0.3677 21 Li :fzzz -0.0008 -0.0405 -0.0054 0.0331 -0.1030 0.0120 -0.2677 22 Li :fxxz -0.0003 -0.0167 -0.0047 0.0013 -0.2066 0.1691 -0.6833 23 Li :fyyz -0.0003 -0.0167 -0.0047 0.0013 -0.2066 0.1691 -0.6833 24 Li :fzzz -0.0003 -0.0143 -0.0040 -0.0064 -0.2082 0.1705 -0.7048 26 Li :g500 -0.0001 -0.0072 0.0003 -0.0020 0.0194 -0.0024 0.0152 27 Li :g500 -0.0002 -0.0114 0.0011 0.0019 0.0257 -0.0103 0.0844 29 Li :g500 -0.0002 -0.0114 0.0011 0.0019 0.0257 -0.0103 0.0844 30 Li :g500 -0.0001 -0.0102 -0.0001 0.0055 0.0174 -0.0148 0.0841 31 F :s -1.0015 0.0111 0.0025 0.0043 -0.0022 0.0021 -0.0055 32 F :s -0.0087 -0.4435 -0.8760 0.3403 -0.0247 -0.0606 -0.0455 33 F :s -0.0018 -0.0574 -0.0088 0.0379 0.0132 -0.0526 0.0732 34 F :s 0.0035 0.2916 -0.0368 -0.0945 -0.2110 -0.0535 -0.5775 35 F :s 0.0131 0.6930 -0.1111 -0.4078 -1.3407 1.7516 -5.4521 36 F :pz 0.0140 0.3373 -0.4089 -0.5579 0.1387 0.1121 -0.1866 37 F :pz -0.0068 0.0082 0.0005 -0.0285 -0.0593 -0.0123 -0.1636 38 F :pz -0.0069 -0.2706 0.1375 0.0864 0.2909 0.0680 0.7967 39 F :pz -0.0039 -0.1588 0.1092 -0.0689 0.1464 0.0121 0.5261 43 F :dxx -0.0012 0.0109 -0.0044 -0.0010 0.0015 -0.0041 0.0037 44 F :dyy -0.0012 0.0109 -0.0044 -0.0010 0.0015 -0.0041 0.0037 45 F :dzz 0.0019 -0.0495 0.0070 0.0233 -0.0024 -0.0059 0.0126 46 F :dxx -0.0007 -0.0134 -0.0034 0.0059 -0.0168 -0.0493 -0.0094 47 F :dyy -0.0007 -0.0134 -0.0034 0.0059 -0.0168 -0.0493 -0.0094 48 F :dzz -0.0004 0.0254 0.0002 -0.0271 -0.0202 -0.0448 -0.0401 52 F :fxxz 0.0001 0.0088 -0.0056 -0.0077 -0.0226 -0.0071 -0.0596 53 F :fyyz 0.0001 0.0088 -0.0056 -0.0077 -0.0226 -0.0071 -0.0596 54 F :fzzz -0.0000 0.0060 -0.0074 -0.0041 -0.0224 -0.0075 -0.0569 Orbital 8 9 10 11 12 13 14 1 Li :s 0.1334 0.0000 -0.1565 0.0706 0.0358 0.0962 -0.0000 2 Li :s 0.5563 0.0000 -0.2985 0.5614 -0.2122 0.2935 -0.0000 3 Li :s -33.7288 0.0000 -32.7088 50.6123 14.9779 -58.2092 -0.0000 4 Li :s 51.3438 -0.0000 53.2787 -89.5157 -76.3352 87.3106 0.0000 5 Li :s -4.1855 0.0000 -3.5891 5.0991 3.4293 -4.2623 -0.0000 6 Li :pz 0.1819 0.0000 0.0756 0.1947 -0.1872 -0.0070 -0.0000 7 Li :pz -2.4700 0.0000 -1.4295 -0.8932 -18.0388 -6.8803 -0.0000 8 Li :pz -1.7807 0.0000 -1.1217 0.3344 -3.9513 -1.7426 -0.0000 9 Li :pz 0.8649 -0.0000 0.4376 -0.1204 1.0360 0.4410 0.0000 10 Li :dxx 0.0612 -0.4043 -0.1381 -0.0453 0.7167 -0.6186 0.7948 11 Li :dyy 0.0612 0.4043 -0.1381 -0.0453 0.7167 -0.6186 -0.7948 12 Li :dzz -0.3854 -0.0000 0.3003 0.5664 -1.1164 -0.9137 0.0000 13 Li :dxx 0.1528 1.8352 0.9326 1.1930 3.8339 2.9541 -3.6336 14 Li :dyy 0.1528 -1.8352 0.9326 1.1930 3.8339 2.9541 3.6336 15 Li :dzz 1.4689 -0.0000 -1.6640 -1.6274 6.1807 1.3253 0.0000 16 Li :dxx -5.4610 -0.9059 -6.5311 10.4205 10.1563 -10.9996 0.7909 17 Li :dyy -5.4610 0.9059 -6.5311 10.4205 10.1563 -10.9996 -0.7909 18 Li :dzz -6.0540 0.0000 -5.2630 11.3828 9.8217 -10.4758 -0.0000 19 Li :fxxz 0.0635 0.0141 0.0942 0.1417 0.9698 -0.0046 0.0982 20 Li :fyyz 0.0635 -0.0141 0.0942 0.1417 0.9698 -0.0046 -0.0982 21 Li :fzzz 0.0204 -0.0000 0.0405 0.1747 0.6593 -0.1548 0.0000 22 Li :fxxz 0.3611 -0.0338 0.1565 0.0374 1.9774 1.1018 -0.3090 23 Li :fyyz 0.3611 0.0338 0.1565 0.0374 1.9774 1.1018 0.3090 24 Li :fzzz 0.3076 -0.0000 0.2128 0.0232 2.0281 0.6338 0.0000 25 Li :g500 0.0228 -0.1408 -0.0659 -0.0510 0.0384 -0.1532 0.2698 26 Li :g500 0.0456 0.0000 -0.1317 -0.1020 0.0767 -0.3065 -0.0000 27 Li :g500 -0.0837 -0.1394 0.0632 0.1292 -0.1919 -0.3118 0.2693 28 Li :g500 0.0228 0.1408 -0.0659 -0.0510 0.0384 -0.1532 -0.2698 29 Li :g500 -0.0837 0.1394 0.0632 0.1292 -0.1919 -0.3118 -0.2693 30 Li :g500 -0.1167 -0.0000 0.1261 0.1890 -0.2566 -0.2166 0.0000 31 F :s 0.0063 0.0000 0.0089 0.0057 0.0136 0.0241 0.0000 32 F :s 0.1595 0.0000 0.0921 0.0788 -0.0937 -0.0477 0.0000 33 F :s -0.0714 -0.0000 -0.0856 -0.0081 -0.2257 -0.4346 -0.0000 34 F :s -0.4361 -0.0000 0.1328 0.6450 0.9465 -1.6924 -0.0000 35 F :s 4.0506 -0.0000 1.2615 -1.0304 16.0416 12.2081 0.0000 36 F :pz -0.3135 0.0000 -0.0187 -0.4858 -0.0212 -0.0162 -0.0000 37 F :pz -0.0428 -0.0000 -0.0446 0.1517 0.3123 -0.0916 0.0000 38 F :pz 0.1234 0.0000 0.2226 -0.7526 -1.5400 0.4795 -0.0000 39 F :pz -0.3346 0.0000 -0.0267 -0.4203 -1.3268 1.2651 -0.0000 42 F :dzz -0.0043 -0.0000 -0.0026 -0.0043 -0.0021 -0.0124 -0.0000 43 F :dxx -0.0044 -0.0021 -0.0079 0.0032 -0.0190 -0.0295 -0.0052 44 F :dyy -0.0044 0.0021 -0.0079 0.0032 -0.0190 -0.0295 0.0052 45 F :dzz -0.0032 -0.0000 -0.0003 -0.0009 -0.0153 -0.0434 -0.0000 46 F :dxx -0.1308 -0.0121 -0.0389 0.1093 -0.0820 -0.5695 -0.0440 47 F :dyy -0.1308 0.0121 -0.0389 0.1093 -0.0820 -0.5695 0.0440 48 F :dzz -0.1477 0.0000 -0.0734 0.0796 -0.0076 -0.6324 -0.0000 52 F :fxxz -0.0167 0.0014 -0.0204 0.0612 0.1110 -0.0399 0.0032 53 F :fyyz -0.0167 -0.0014 -0.0204 0.0612 0.1110 -0.0399 -0.0032 54 F :fzzz -0.0158 -0.0000 -0.0164 0.0637 0.1043 -0.0345 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2173 0.0064 -0.0127 -0.0532 0.0083 -0.1201 -0.1130 2 Li :px 0.4482 1.5858 -4.6440 0.1164 -11.7394 -1.1142 -8.9610 3 Li :px 0.0124 0.7796 -2.8298 -0.2157 -3.5674 -0.7522 -0.6114 4 Li :px -0.0024 -1.3777 1.4098 0.0991 1.0253 0.2108 0.1130 5 Li :dxz -0.0452 0.2228 -0.8387 0.8392 -1.8742 -1.7003 -2.3291 6 Li :dxz 0.0312 0.1580 0.6142 -3.8240 -0.0991 6.2709 6.0513 7 Li :dxz -0.0042 -0.0870 -0.2982 1.8124 0.1459 -1.3566 -1.1426 8 Li :fxxx -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035 9 Li :fxyy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035 10 Li :fxzz -0.0468 0.0440 -0.1201 0.0118 -0.3403 -0.2175 -0.0332 11 Li :fxxx -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961 12 Li :fxyy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961 13 Li :fxzz -0.0296 -0.1498 0.4274 0.0669 1.0636 0.8105 -0.1289 14 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783 15 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783 16 Li :g500 -0.0034 0.0354 -0.1869 0.3140 -0.3716 -0.4723 -0.7916 17 F :px -1.0161 0.0439 0.1607 0.0073 -0.1986 -0.0826 -0.0123 18 F :px -0.0513 0.0591 -0.1310 -0.0780 -0.3282 -0.3742 0.3698 19 F :px 0.1809 -0.2456 0.5995 0.2952 1.3783 1.6446 -1.4929 20 F :px 0.1156 -0.9162 2.6759 -0.3243 7.1851 -0.0844 6.3848 22 F :dxz 0.0189 -0.0001 -0.0035 -0.0004 -0.0025 0.0158 0.0079 23 F :dxz 0.0181 0.0227 -0.0623 -0.0249 -0.1576 0.0346 -0.0237 27 F :fxxx -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465 28 F :fxyy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465 29 F :fxzz -0.0250 0.0202 -0.0453 -0.0246 -0.1078 -0.1575 0.1543 Orbital 8 9 10 11 1 Li :px 0.0000 0.2894 0.2570 -0.3290 2 Li :px -0.0000 28.9210 -31.2423 -6.9422 3 Li :px -0.0000 2.9439 -1.5278 0.7439 4 Li :px 0.0000 -0.6573 0.2890 -0.2094 5 Li :dxz -0.0000 3.0526 -6.5695 0.6008 6 Li :dxz -0.0000 3.7130 9.0828 -4.4749 7 Li :dxz -0.0000 -0.6253 -1.1309 0.5379 8 Li :fxxx 0.0830 -0.9640 1.0334 0.1103 9 Li :fxyy -0.2490 -0.9640 1.0334 0.1103 10 Li :fxzz 0.0000 0.5753 -0.6875 0.5599 11 Li :fxxx -0.2636 -2.7936 2.6554 0.4164 12 Li :fxyy 0.7909 -2.7936 2.6554 0.4164 13 Li :fxzz 0.0000 -2.1590 1.9255 -0.3427 14 Li :g500 -0.0044 0.1689 -1.4429 0.0694 15 Li :g500 0.0133 0.1689 -1.4429 0.0694 16 Li :g500 -0.0000 0.4743 -1.7134 0.3479 17 F :px 0.0000 -0.4375 0.0602 -0.3231 18 F :px -0.0000 0.5348 -0.2368 0.9051 19 F :px 0.0000 -2.4032 1.1343 -4.0109 20 F :px 0.0000 -15.6318 18.3863 6.1768 21 F :dxz 0.0000 -0.0069 -0.0023 0.0178 22 F :dxz 0.0000 0.0061 -0.0256 0.0049 23 F :dxz -0.0000 0.3443 -0.3915 -0.2272 24 F :fxxx 0.0005 -0.0006 0.0018 0.0132 25 F :fxyy -0.0015 -0.0006 0.0018 0.0132 27 F :fxxx -0.0032 0.1696 -0.0656 0.3826 28 F :fxyy 0.0095 0.1696 -0.0656 0.3826 29 F :fxzz -0.0000 0.1605 -0.0451 0.3986 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2173 0.0064 -0.0127 -0.0532 0.0083 -0.1201 -0.1130 2 Li :py 0.4482 1.5858 -4.6440 0.1164 -11.7394 -1.1142 -8.9610 3 Li :py 0.0124 0.7796 -2.8298 -0.2157 -3.5674 -0.7522 -0.6114 4 Li :py -0.0024 -1.3777 1.4098 0.0991 1.0253 0.2108 0.1130 5 Li :dyz -0.0452 0.2228 -0.8387 0.8392 -1.8742 -1.7003 -2.3291 6 Li :dyz 0.0312 0.1580 0.6142 -3.8240 -0.0991 6.2709 6.0513 7 Li :dyz -0.0042 -0.0870 -0.2982 1.8124 0.1459 -1.3566 -1.1426 8 Li :fxxy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035 9 Li :fyyy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035 10 Li :fyzz -0.0468 0.0440 -0.1201 0.0118 -0.3403 -0.2175 -0.0332 11 Li :fxxy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961 12 Li :fyyy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961 13 Li :fyzz -0.0296 -0.1498 0.4274 0.0669 1.0636 0.8105 -0.1289 14 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783 15 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783 16 Li :g500 -0.0034 0.0354 -0.1869 0.3140 -0.3716 -0.4723 -0.7916 17 F :py -1.0161 0.0439 0.1607 0.0073 -0.1986 -0.0826 -0.0123 18 F :py -0.0513 0.0591 -0.1310 -0.0780 -0.3282 -0.3742 0.3698 19 F :py 0.1809 -0.2456 0.5995 0.2952 1.3783 1.6446 -1.4929 20 F :py 0.1156 -0.9162 2.6759 -0.3243 7.1851 -0.0844 6.3848 22 F :dyz 0.0189 -0.0001 -0.0035 -0.0004 -0.0025 0.0158 0.0079 23 F :dyz 0.0181 0.0227 -0.0623 -0.0249 -0.1576 0.0346 -0.0237 27 F :fxxy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465 28 F :fyyy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465 29 F :fyzz -0.0250 0.0202 -0.0453 -0.0246 -0.1078 -0.1575 0.1543 Orbital 8 9 10 11 1 Li :py -0.0000 0.2894 0.2570 -0.3290 2 Li :py 0.0000 28.9210 -31.2423 -6.9422 3 Li :py 0.0000 2.9439 -1.5278 0.7439 4 Li :py -0.0000 -0.6573 0.2890 -0.2094 5 Li :dyz 0.0000 3.0526 -6.5695 0.6008 6 Li :dyz -0.0000 3.7130 9.0828 -4.4749 7 Li :dyz -0.0000 -0.6253 -1.1309 0.5379 8 Li :fxxy -0.2490 -0.9640 1.0334 0.1103 9 Li :fyyy 0.0830 -0.9640 1.0334 0.1103 10 Li :fyzz 0.0000 0.5753 -0.6875 0.5599 11 Li :fxxy 0.7909 -2.7936 2.6554 0.4164 12 Li :fyyy -0.2636 -2.7936 2.6554 0.4164 13 Li :fyzz -0.0000 -2.1590 1.9255 -0.3427 14 Li :g500 0.0133 0.1689 -1.4429 0.0694 15 Li :g500 -0.0044 0.1689 -1.4429 0.0694 16 Li :g500 0.0000 0.4743 -1.7134 0.3479 17 F :py 0.0000 -0.4375 0.0602 -0.3231 18 F :py 0.0000 0.5348 -0.2368 0.9051 19 F :py -0.0000 -2.4032 1.1343 -4.0109 20 F :py -0.0000 -15.6318 18.3863 6.1768 21 F :dyz 0.0000 -0.0069 -0.0023 0.0178 22 F :dyz 0.0000 0.0061 -0.0256 0.0049 23 F :dyz 0.0000 0.3443 -0.3915 -0.2272 24 F :fxxy -0.0015 -0.0006 0.0018 0.0132 25 F :fyyy 0.0005 -0.0006 0.0018 0.0132 27 F :fxxy 0.0095 0.1696 -0.0656 0.3826 28 F :fyyy -0.0032 0.1696 -0.0656 0.3826 29 F :fyzz 0.0000 0.1605 -0.0451 0.3986 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8087 -1.5897 0.7889 -2.9927 -0.3038 -0.0000 0.3597 2 Li :dxy -3.6705 7.2671 -4.3199 10.9777 2.7009 0.0000 -1.9951 3 Li :dxy 1.8118 -1.5817 0.8312 -1.4158 -0.2911 -0.0000 0.2111 4 Li :fxyz -0.0281 -0.1964 -0.5118 -0.2954 1.1514 -0.0000 -1.3389 5 Li :fxyz 0.0676 0.6180 1.2043 0.2183 -0.6855 0.0000 0.8288 6 Li :g500 0.2815 -0.5396 0.3377 -1.0012 -0.3766 -0.2887 0.1446 7 Li :g500 0.2815 -0.5396 0.3377 -1.0012 -0.3766 0.2887 0.1446 8 Li :g500 0.2789 -0.5386 0.3202 -1.0570 0.3207 -0.0000 0.5655 9 F :dxy 0.0001 0.0027 -0.0045 -0.0094 0.0178 0.0000 -0.0087 10 F :dxy 0.0043 0.0105 0.0149 -0.0190 -0.0300 0.0000 0.0020 11 F :dxy 0.0242 0.0880 0.1605 -0.0502 -0.4497 -0.0000 0.0875 13 F :fxyz -0.0027 -0.0064 -0.0081 0.0182 0.0116 0.0000 -0.0260 14 F :g500 -0.0005 -0.0009 -0.0046 -0.0022 0.0143 0.0002 -0.0045 15 F :g500 -0.0005 -0.0009 -0.0046 -0.0022 0.0143 -0.0002 -0.0045 16 F :g500 -0.0004 0.0003 -0.0053 -0.0043 0.0147 0.0000 -0.0048 Orbital 8 9 10 1 Li :dxy 1.1707 1.3482 0.0383 2 Li :dxy -9.9850 3.1704 3.3425 3 Li :dxy 0.9801 -0.2631 -0.3107 4 Li :fxyz 0.3622 1.4813 0.0011 5 Li :fxyz -0.1825 -0.6028 -0.0312 6 Li :g500 1.0820 -0.4409 -0.3692 7 Li :g500 1.0820 -0.4409 -0.3692 8 Li :g500 1.1339 -0.1073 -0.4827 9 F :dxy -0.0152 0.0048 -0.0597 10 F :dxy -0.0434 -0.2029 0.0163 11 F :dxy -0.2946 -2.2061 -0.0440 12 F :fxyz 0.0070 -0.0013 -0.0771 13 F :fxyz 0.0078 0.0025 1.1110 14 F :g500 0.0014 0.0349 -0.0354 15 F :g500 0.0014 0.0349 -0.0354 16 F :g500 -0.0042 0.0315 -0.0543 Total CPU time used in SIRIUS : 3.23 seconds Total wall time used in SIRIUS : 1.11 seconds Date and time (Linux) : Thu Jan 23 07:31:28 2020 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -105.4424152719184917 Iter. 1: Coupled cluster CC2 energy : -105.4421779548131042 Iter. 2: Coupled cluster CC2 energy : -105.4479145290827375 Iter. 3: Coupled cluster CC2 energy : -105.4502018819927969 Iter. 4: Coupled cluster CC2 energy : -105.4500121581435366 Iter. 5: Coupled cluster CC2 energy : -105.4499012820728012 Iter. 6: Coupled cluster CC2 energy : -105.4499981379615718 Iter. 7: Coupled cluster CC2 energy : -105.4499960293633620 Iter. 8: Coupled cluster CC2 energy : -105.4499883882971147 Iter. 9: Coupled cluster CC2 energy : -105.4499890342247710 Iter. 10: Coupled cluster CC2 energy : -105.4499895241990828 Iter. 11: Coupled cluster CC2 energy : -105.4499897847930185 Iter. 12: Coupled cluster CC2 energy : -105.4499898815851395 Iter. 13: Coupled cluster CC2 energy : -105.4499899087372086 Iter. 14: Coupled cluster CC2 energy : -105.4499899011887152 CC2 energy converged to within 0.10D-07 is -105.449989901189 Final 2-norm of the CC vector function: 1.70252568D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0533742769 Total MP2 energy: -105.4424152719 Total CC2 energy: -105.4499899012 +--------------------------------------------+ ! 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: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1535594169 4.1785642915 2 0.1718645331 4.6766718414 3 0.1992067395 5.4206911262 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.296430484319274 @@ 1 2 -105.278125368119333 @@ 1 3 -105.250783161673638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0070 % Double Excitation Contribution : 6.9930 % ||T1||/||T2|| : 3.6469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.828972 | | 1 1 | 2 4 | 170 | | -0.233993 | | 1 1 | 3 4 | 171 | | -0.404788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.095049 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.134576 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.081320 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.091304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.192880 Printed all double excitations greater than 0.052889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8466 % Double Excitation Contribution : 5.1534 % ||T1||/||T2|| : 4.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.202453 | | 1 1 | 2 4 | 170 | | 0.668373 | | 1 1 | 4 4 | 172 | | -0.593161 | | 1 1 | 7 4 | 175 | | -0.207719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.072701 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.051477 | | 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.049104 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.064281 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.095194 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.055319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7815 % Double Excitation Contribution : 6.2185 % ||T1||/||T2|| : 3.8834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.286611 | | 1 1 | 2 4 | 170 | | 0.562795 | | 1 1 | 3 4 | 171 | | 0.198268 | | 1 1 | 4 4 | 172 | | 0.457048 | | 1 1 | 6 4 | 174 | | -0.386221 | | 1 1 | 7 4 | 175 | | 0.331108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.091460 | | 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.062939 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.053074 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.085015 | | 1 1 1 1 | 6 2 4 4 | 174 170 | 15221 | 0.053575 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.080560 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.050356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.193682 Printed all double excitations greater than 0.049874 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0689382100 1.8759041194 2 0.1406909501 3.8283954988 3 0.1963999396 5.3443142153 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.381051691174633 @@ 1 2 -105.309298951058878 @@ 1 3 -105.253589961589171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5972 % Double Excitation Contribution (+/-): 0.0871 % / 0.3157 % ||T1||/||T2|| : 15.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.227095 | | 1 1 | 2 4 | 170 | | -0.351427 | | 1 1 | 3 4 | 171 | | 0.214519 | | 1 1 | 4 4 | 172 | | 0.675781 | | 1 1 | 7 4 | 175 | | 0.511474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.015283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.012693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7705 % Double Excitation Contribution (+/-): 0.1219 % / 1.1076 % ||T1||/||T2|| : 8.9629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.775065 | | 1 1 | 2 4 | 170 | | -0.261370 | | 1 1 | 3 4 | 171 | | -0.490742 | | 1 1 | 4 4 | 172 | | 0.203597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.036544 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.025543 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.049301 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.039047 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.022791 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.025848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1221 % Double Excitation Contribution (+/-): 0.1196 % / 1.7583 % ||T1||/||T2|| : 7.2284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.279712 | | 1 1 | 2 4 | 170 | | 0.818466 | | 1 1 | 4 4 | 172 | | 0.239830 | | 1 1 | 6 4 | 174 | | -0.270018 | | 1 1 | 7 4 | 175 | | 0.265175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.031847 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.030240 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.046269 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.070735 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.056183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198113 Printed all double excitations greater than 0.027407 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565898506 4.2610265873 2 0.2330326604 6.3411412564 3 0.2568932913 6.9904220517 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.293400050617905 @@ 2 2 -105.216957240759839 @@ 2 3 -105.193096609844929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4667 % Double Excitation Contribution : 7.5333 % ||T1||/||T2|| : 3.5035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.826597 | | 2 1 | 2 4 | 95 | | 0.477599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.094474 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.068656 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.096332 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.118071 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.095547 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.062810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.192319 Printed all double excitations greater than 0.054894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3880 % Double Excitation Contribution : 7.6120 % ||T1||/||T2|| : 3.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.484358 | | 2 1 | 2 4 | 95 | | 0.796422 | | 2 1 | 4 4 | 97 | | -0.208962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.073659 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.061350 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.072061 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.059092 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072108 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.087537 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.111537 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.097243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.192237 Printed all double excitations greater than 0.055180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8369 % Double Excitation Contribution : 7.1631 % ||T1||/||T2|| : 3.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.942807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086210 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.068765 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.093098 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.118990 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.107074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192704 Printed all double excitations greater than 0.053528 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1481725730 4.0319808145 2 0.2240874599 6.0977299690 3 0.2546462299 6.9292763998 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.301817328143045 @@ 2 2 -105.225902441249417 @@ 2 3 -105.195343671273406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6518 % Double Excitation Contribution (+/-): 0.1118 % / 1.2363 % ||T1||/||T2|| : 8.5543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.783787 | | 2 1 | 2 4 | 95 | | 0.564013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.035429 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.025739 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.038155 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.045498 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1270 % Double Excitation Contribution (+/-): 0.1161 % / 1.7569 % ||T1||/||T2|| : 7.2382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.587437 | | 2 1 | 2 4 | 95 | | 0.697356 | | 2 1 | 3 4 | 96 | | 0.247159 | | 2 1 | 4 4 | 97 | | -0.281903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.038143 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.027712 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.041654 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.050053 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.041408 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034425 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.030745 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.037459 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.032270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198118 Printed all double excitations greater than 0.027371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4807 % Double Excitation Contribution (+/-): 0.1206 % / 1.3987 % ||T1||/||T2|| : 8.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.301640 | | 2 1 | 3 4 | 96 | | 0.924225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.039792 | | 2 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.027113 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.043297 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.050316 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.047556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024652 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565898506 4.2610265873 2 0.2330326604 6.3411412564 3 0.2568932913 6.9904220517 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.293400050617919 @@ 3 2 -105.216957240759768 @@ 3 3 -105.193096609844872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4667 % Double Excitation Contribution : 7.5333 % ||T1||/||T2|| : 3.5035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.826597 | | 3 1 | 2 4 | 95 | | 0.477599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.094474 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.068656 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.096332 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.118071 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.095547 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.062810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.192319 Printed all double excitations greater than 0.054894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3880 % Double Excitation Contribution : 7.6120 % ||T1||/||T2|| : 3.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.484358 | | 3 1 | 2 4 | 95 | | 0.796422 | | 3 1 | 4 4 | 97 | | -0.208962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.073659 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.061350 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.072061 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.059092 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072108 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.087537 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.111537 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.097243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.192237 Printed all double excitations greater than 0.055180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8369 % Double Excitation Contribution : 7.1631 % ||T1||/||T2|| : 3.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.942807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086210 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.068765 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.093098 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.118990 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.107074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192704 Printed all double excitations greater than 0.053528 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1481725730 4.0319808145 2 0.2240874599 6.0977299690 3 0.2546462299 6.9292763998 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.301817328143045 @@ 3 2 -105.225902441249360 @@ 3 3 -105.195343671273363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6518 % Double Excitation Contribution (+/-): 0.1118 % / 1.2363 % ||T1||/||T2|| : 8.5543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.783787 | | 3 1 | 2 4 | 95 | | 0.564013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.035429 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.025739 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.038155 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.045498 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1270 % Double Excitation Contribution (+/-): 0.1161 % / 1.7569 % ||T1||/||T2|| : 7.2382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.587437 | | 3 1 | 2 4 | 95 | | 0.697356 | | 3 1 | 3 4 | 96 | | 0.247159 | | 3 1 | 4 4 | 97 | | -0.281903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.038143 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.027712 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.041654 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.050053 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.041408 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034425 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.030745 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.037459 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.032270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198118 Printed all double excitations greater than 0.027371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4807 % Double Excitation Contribution (+/-): 0.1206 % / 1.3987 % ||T1||/||T2|| : 8.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.301640 | | 3 1 | 3 4 | 96 | | 0.924225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.039792 | | 3 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.027113 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.043297 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.050316 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.047556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024652 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559650276 6.9651627091 2 0.4920112997 13.3883085123 3 0.5367362030 14.6053350395 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.194024873632372 @@ 4 2 -104.957978601468156 @@ 4 3 -104.913253698178480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9898 % Double Excitation Contribution : 7.0102 % ||T1||/||T2|| : 3.6421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.951846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.091837 | | 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.068838 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.100281 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.128013 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.104208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192862 Printed all double excitations greater than 0.052953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9086 % Double Excitation Contribution : 6.0914 % ||T1||/||T2|| : 3.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.949574 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.072026 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.086784 | | 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.093941 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.093801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193813 Printed all double excitations greater than 0.049362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3182 % Double Excitation Contribution : 7.6818 % ||T1||/||T2|| : 3.4667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 4 | 51 | | 0.953057 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | -0.063914 | | 2 1 3 1 | 11 3 1 3 | 106 115 | 52886 | -0.063251 | | 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | 0.069628 | | 2 1 3 1 | 13 3 1 3 | 108 115 | 52888 | 0.122637 | | 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.108010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.192165 Printed all double excitations greater than 0.055432 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2575716499 7.0088811276 2 0.4920516420 13.3894062806 3 0.5397377838 14.6870122077 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.192418251266460 @@ 4 2 -104.957938259225784 @@ 4 3 -104.910252117386833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4482 % Double Excitation Contribution (+/-): 0.1187 % / 1.4330 % ||T1||/||T2|| : 7.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.978187 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.042242 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.031269 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.045632 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.056519 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.052381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6376 % Double Excitation Contribution (+/-): 0.1130 % / 1.2493 % ||T1||/||T2|| : 8.5090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.969650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.026033 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.035317 | | 3 1 2 1 | 8 1 1 3 | 72 113 | (-) 52600 | -0.023458 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.039739 | | 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.043478 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.040132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5636 % Double Excitation Contribution (+/-): 0.1141 % / 1.3223 % ||T1||/||T2|| : 8.2835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 4 | 51 | | 0.982094 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | 0.033433 | | 2 1 3 1 | 11 3 1 3 | 106 115 | (-) 52886 | 0.029147 | | 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.036227 | | 2 1 3 1 | 13 3 1 3 | 108 115 | (-) 52888 | -0.054496 | | 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.049675 | | 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | -0.024051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023970 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -105.4499899011887152 Iter. 1: Coupled cluster CCSD energy : -105.4458508031151354 Iter. 2: Coupled cluster CCSD energy : -105.4511277256727624 Iter. 3: Coupled cluster CCSD energy : -105.4530039903150396 Iter. 4: Coupled cluster CCSD energy : -105.4526716837755345 Iter. 5: Coupled cluster CCSD energy : -105.4527285544582327 Iter. 6: Coupled cluster CCSD energy : -105.4527434842381979 Iter. 7: Coupled cluster CCSD energy : -105.4527439404597686 Iter. 8: Coupled cluster CCSD energy : -105.4527395439374544 Iter. 9: Coupled cluster CCSD energy : -105.4527403521035041 Iter. 10: Coupled cluster CCSD energy : -105.4527389826575785 Iter. 11: Coupled cluster CCSD energy : -105.4527383015925750 Iter. 12: Coupled cluster CCSD energy : -105.4527383109880532 CCSD energy converged to within 0.10D-07 is -105.452738310988 Final 2-norm of the CC vector function: 3.52499247D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0533742769 Total RSTAR energy: -105.4499899012 Total CCSD energy: -105.4527383110 +--------------------------------------------+ ! 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: 87940 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 0.1535996166 4.1796581824 2 0.1711965091 4.6584939844 3 0.1988740488 5.4116381525 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.299138694367684 @@ 1 2 -105.281541801894107 @@ 1 3 -105.253864262144518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7938 % Double Excitation Contribution : 10.2062 % ||T1||/||T2|| : 2.9661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.805860 | | 1 1 | 2 4 | 170 | | -0.200356 | | 1 1 | 3 4 | 171 | | -0.416651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.079359 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.135383 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.127862 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.136546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.189519 Printed all double excitations greater than 0.063894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2850 % Double Excitation Contribution : 8.7150 % ||T1||/||T2|| : 3.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.710869 | | 1 1 | 4 4 | 172 | | -0.565228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.072372 | | 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.061168 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.076954 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.152106 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.110967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191086 Printed all double excitations greater than 0.059042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9271 % Double Excitation Contribution : 9.0729 % ||T1||/||T2|| : 3.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.322940 | | 1 1 | 2 4 | 170 | | 0.491538 | | 1 1 | 4 4 | 172 | | 0.474217 | | 1 1 | 6 4 | 174 | | -0.401072 | | 1 1 | 7 4 | 175 | | 0.334209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.083954 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.113078 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.123426 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.064172 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.063655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.190711 Printed all double excitations greater than 0.060243 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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 0.0674218038 1.8346406069 2 0.1390403753 3.7834810737 3 0.1935055193 5.2655530313 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.385316507202717 @@ 1 2 -105.313697935660755 @@ 1 3 -105.259232791727882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5379 % Double Excitation Contribution (+/-): 0.0783 % / 0.3839 % ||T1||/||T2|| : 14.6760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.214737 | | 1 1 | 2 4 | 170 | | -0.353690 | | 1 1 | 3 4 | 171 | | 0.206331 | | 1 1 | 4 4 | 172 | | 0.678532 | | 1 1 | 7 4 | 175 | | 0.513583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.015518 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.016000 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.018072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0868 % Double Excitation Contribution (+/-): 0.0748 % / 1.8384 % ||T1||/||T2|| : 7.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.766223 | | 1 1 | 2 4 | 170 | | -0.255806 | | 1 1 | 3 4 | 171 | | -0.503269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.041253 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.067790 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.058875 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.029840 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.040222 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.028843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9742 % Double Excitation Contribution (+/-): 0.0528 % / 2.9730 % ||T1||/||T2|| : 5.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.268825 | | 1 1 | 2 4 | 170 | | 0.806534 | | 1 1 | 4 4 | 172 | | 0.235182 | | 1 1 | 6 4 | 174 | | -0.296495 | | 1 1 | 7 4 | 175 | | 0.268634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.035103 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.035076 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.047918 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.094097 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.091745 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.039197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034790 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.1542286513 4.1967750860 2 0.2314711881 6.2986514339 3 0.2540352803 6.9126516139 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.298509659712408 @@ 2 2 -105.221267122853305 @@ 2 3 -105.198703030734819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3839 % Double Excitation Contribution : 11.6161 % ||T1||/||T2|| : 2.7584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.793216 | | 2 1 | 2 4 | 95 | | 0.484924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.078845 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.075459 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.093586 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.158233 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.151368 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.098371 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.090184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.188025 Printed all double excitations greater than 0.068165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4505 % Double Excitation Contribution : 11.5495 % ||T1||/||T2|| : 2.7674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.507081 | | 2 1 | 2 4 | 95 | | 0.737232 | | 2 1 | 4 4 | 97 | | -0.215908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.094857 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.094181 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082652 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.151725 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.145201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.188096 Printed all double excitations greater than 0.067969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8299 % Double Excitation Contribution : 11.1701 % ||T1||/||T2|| : 2.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.237710 | | 2 1 | 3 4 | 96 | | 0.900017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.082743 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.084629 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.098693 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.174763 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.169935 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.076906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.188499 Printed all double excitations greater than 0.066844 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.1448781164 3.9423340888 2 0.2235800026 6.0839213533 3 0.2506205851 6.8197330327 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.307860194594667 @@ 2 2 -105.229158308353846 @@ 2 3 -105.202117725864355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7294 % Double Excitation Contribution (+/-): 0.0600 % / 2.2107 % ||T1||/||T2|| : 6.5605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.767990 | | 2 1 | 2 4 | 95 | | 0.573029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.033804 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.032268 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040552 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.067110 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.066240 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.039884 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.040156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3441 % Double Excitation Contribution (+/-): 0.0535 % / 2.6024 % ||T1||/||T2|| : 6.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.595998 | | 2 1 | 2 4 | 95 | | 0.669458 | | 2 1 | 3 4 | 96 | | 0.278659 | | 2 1 | 4 4 | 97 | | -0.286154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.038613 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.065064 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.064166 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.052888 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.050437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.032594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3687 % Double Excitation Contribution (+/-): 0.0635 % / 2.5678 % ||T1||/||T2|| : 6.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.339508 | | 2 1 | 3 4 | 96 | | 0.906345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.041820 | | 2 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.038069 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.050303 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081183 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.080127 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.035908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032443 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.1542286513 4.1967750860 2 0.2314711881 6.2986514339 3 0.2540352803 6.9126516139 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.298509659712408 @@ 3 2 -105.221267122853192 @@ 3 3 -105.198703030734791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3839 % Double Excitation Contribution : 11.6161 % ||T1||/||T2|| : 2.7584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.793216 | | 3 1 | 2 4 | 95 | | 0.484924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.078845 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.075459 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.093586 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.158233 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.151368 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.098371 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.090184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.188025 Printed all double excitations greater than 0.068165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4505 % Double Excitation Contribution : 11.5495 % ||T1||/||T2|| : 2.7674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.507081 | | 3 1 | 2 4 | 95 | | 0.737232 | | 3 1 | 4 4 | 97 | | -0.215908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.094857 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.094181 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082652 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.151725 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.145201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.188096 Printed all double excitations greater than 0.067969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8299 % Double Excitation Contribution : 11.1701 % ||T1||/||T2|| : 2.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.237710 | | 3 1 | 3 4 | 96 | | 0.900017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.082743 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.084629 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.098693 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.174763 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.169935 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.076906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.188499 Printed all double excitations greater than 0.066844 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.1448781164 3.9423340888 2 0.2235800026 6.0839213533 3 0.2506205851 6.8197330327 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.307860194594653 @@ 3 2 -105.229158308353774 @@ 3 3 -105.202117725864312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7294 % Double Excitation Contribution (+/-): 0.0600 % / 2.2107 % ||T1||/||T2|| : 6.5605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.767990 | | 3 1 | 2 4 | 95 | | 0.573029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.033804 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.032268 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040552 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.067110 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.066240 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.039884 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.040156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3441 % Double Excitation Contribution (+/-): 0.0535 % / 2.6024 % ||T1||/||T2|| : 6.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.595998 | | 3 1 | 2 4 | 95 | | 0.669458 | | 3 1 | 3 4 | 96 | | 0.278659 | | 3 1 | 4 4 | 97 | | -0.286154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.038613 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.065064 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.064166 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.052888 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.050437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.032594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3687 % Double Excitation Contribution (+/-): 0.0635 % / 2.5678 % ||T1||/||T2|| : 6.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.339508 | | 3 1 | 3 4 | 96 | | 0.906345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.041820 | | 3 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.038069 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.050303 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081183 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.080127 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.035908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032443 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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 0.2535900214 6.9005355045 2 0.4864355014 13.2365833233 3 0.5290782066 14.3969503561 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.199148289575845 @@ 4 2 -104.966302809539641 @@ 4 3 -104.923660104417337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1349 % Double Excitation Contribution : 10.8651 % ||T1||/||T2|| : 2.8642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.931386 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.088245 | | 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.084750 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.105953 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.179145 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.171999 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.073969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.188823 Printed all double excitations greater than 0.065925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3483 % Double Excitation Contribution : 15.6517 % ||T1||/||T2|| : 2.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.901157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.099731 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.146017 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.135390 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.089400 | | 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.114795 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.117081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.183683 Printed all double excitations greater than 0.079124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9265 % Double Excitation Contribution : 29.0735 % ||T1||/||T2|| : 1.5619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.183558 | | 4 1 | 3 4 | 51 | | 0.820079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | -0.237039 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.222423 | | 2 1 3 1 | 13 3 1 3 | 108 115 | 52888 | 0.195957 | | 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.186922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.168436 Printed all double excitations greater than 0.107840 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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 0.2527395399 6.8773927243 2 0.4870742126 13.2539635378 3 0.5286756196 14.3859954083 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.199998771123660 @@ 4 2 -104.965664098388885 @@ 4 3 -104.924062691353157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2476 % Double Excitation Contribution (+/-): 0.0581 % / 2.6943 % ||T1||/||T2|| : 5.9440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.971551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.044293 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.042629 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.053013 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.089484 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.087607 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.038351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0737 % Double Excitation Contribution (+/-): 0.0732 % / 2.8531 % ||T1||/||T2|| : 5.7596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.968421 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.068358 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.067145 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.039076 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.047139 | | 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.062330 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.060645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197052 Printed all double excitations greater than 0.034213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9714 % Double Excitation Contribution (+/-): 0.0718 % / 5.9567 % ||T1||/||T2|| : 3.9481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 4 | 51 | | 0.950379 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.097653 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.089750 | | 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.049815 | | 2 1 3 1 | 13 3 1 3 | 108 115 | (-) 52888 | -0.105692 | | 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.100396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193878 Printed all double excitations greater than 0.049106 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -105.4527383109880532 Iter. 1: Coupled cluster CC3 energy : -105.4645767254418871 Iter. 2: Coupled cluster CC3 energy : -105.4640609491822829 Iter. 3: Coupled cluster CC3 energy : -105.4652071549389518 Iter. 4: Coupled cluster CC3 energy : -105.4652959342491698 Iter. 5: Coupled cluster CC3 energy : -105.4652250597590069 Iter. 6: Coupled cluster CC3 energy : -105.4652062685469502 Iter. 7: Coupled cluster CC3 energy : -105.4652117162928704 Iter. 8: Coupled cluster CC3 energy : -105.4652091626151957 Iter. 9: Coupled cluster CC3 energy : -105.4652091461585997 Iter. 10: Coupled cluster CC3 energy : -105.4652080426424590 Iter. 11: Coupled cluster CC3 energy : -105.4652076984880154 Iter. 12: Coupled cluster CC3 energy : -105.4652076927749960 CC3 energy converged to within 0.10D-07 is -105.465207692775 Final 2-norm of the CC vector function: 2.06044607D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0533742769 Total RSTAR energy: -105.4527383110 Total CC3 energy: -105.4652076928 +--------------------------------------------+ ! 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: 87940 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= 0.198874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1439684399 3.9175805335 2 0.1610804350 4.3832216049 3 0.1918723720 5.2211128351 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.321239252828320 @@ 1 2 -105.304127257797191 @@ 1 3 -105.273335320725693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4914 % Double Excitation Contribution : 15.5086 % ||T1||/||T2|| : 2.3341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.781986 | | 1 1 | 2 4 | 170 | | -0.186744 | | 1 1 | 3 4 | 171 | | -0.407874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.098057 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.167732 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.166230 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.174915 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.080408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.183838 Printed all double excitations greater than 0.078762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0477 % Double Excitation Contribution : 13.9523 % ||T1||/||T2|| : 2.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.721798 | | 1 1 | 4 4 | 172 | | -0.531089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.094099 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.074866 | | 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.081996 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.099936 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.208931 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.157089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.185524 Printed all double excitations greater than 0.074705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7391 % Double Excitation Contribution : 12.2609 % ||T1||/||T2|| : 2.6751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.303609 | | 1 1 | 2 4 | 170 | | 0.407136 | | 1 1 | 4 4 | 172 | | 0.520047 | | 1 1 | 6 4 | 174 | | -0.409461 | | 1 1 | 7 4 | 175 | | 0.335578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.095929 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.122583 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.139338 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.070395 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.076577 | | 1 1 1 1 | 6 4 4 4 | 174 172 | 15223 | -0.075711 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.081626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.187338 Printed all double excitations greater than 0.070031 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= 0.191872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143982 3.917956 2 0.161104 4.383860 3 0.191888 5.221542 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.273319537914674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4916 % Double Excitation Contribution : 15.5084 % ||T1||/||T2|| : 2.3341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.781982 | | 1 1 | 2 4 | 170 | | -0.186794 | | 1 1 | 3 4 | 171 | | -0.407871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.098055 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.167730 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.166227 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.174914 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.080407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.183839 Printed all double excitations greater than 0.078761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0513 % Double Excitation Contribution : 13.9487 % ||T1||/||T2|| : 2.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.721823 | | 1 1 | 4 4 | 172 | | -0.531063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.094083 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.074876 | | 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.081980 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.099907 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.208901 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.157064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.185528 Printed all double excitations greater than 0.074696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7443 % Double Excitation Contribution : 12.2557 % ||T1||/||T2|| : 2.6757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.303612 | | 1 1 | 2 4 | 170 | | 0.407107 | | 1 1 | 4 4 | 172 | | 0.520076 | | 1 1 | 6 4 | 174 | | -0.409485 | | 1 1 | 7 4 | 175 | | 0.335599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.095889 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.122552 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.139299 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.070385 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.076563 | | 1 1 1 1 | 6 4 4 4 | 174 172 | 15223 | -0.075711 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.081629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.187344 Printed all double excitations greater than 0.070016 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= 0.161104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144066 3.920227 2 0.161210 4.386751 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= 0.161210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144065 3.920221 2 0.161210 4.386742 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.303997881260898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5326 % Double Excitation Contribution : 15.4674 % ||T1||/||T2|| : 2.3378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.782159 | | 1 1 | 2 4 | 170 | | -0.187157 | | 1 1 | 3 4 | 171 | | -0.407896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.097851 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.167377 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.165992 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.174682 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.080306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.183883 Printed all double excitations greater than 0.078657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0815 % Double Excitation Contribution : 13.9185 % ||T1||/||T2|| : 2.4869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.721975 | | 1 1 | 4 4 | 172 | | -0.530976 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.094009 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.074876 | | 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.081894 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.099761 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.208629 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.156810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.185560 Printed all double excitations greater than 0.074615 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144111 3.921454 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.321096899565418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5556 % Double Excitation Contribution : 15.4444 % ||T1||/||T2|| : 2.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.782282 | | 1 1 | 2 4 | 170 | | -0.187211 | | 1 1 | 3 4 | 171 | | -0.407913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.097761 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.167215 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.165875 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.174545 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.080224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.183908 Printed all double excitations greater than 0.078599 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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= 0.193506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0696341756 1.8948423061 2 0.1337057617 3.6383188532 3 0.1846564977 5.0247589048 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.395573517184332 @@ 1 2 -105.331501931058327 @@ 1 3 -105.280551195112395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4237 % Double Excitation Contribution (+/-): 0.0879 % / 0.4885 % ||T1||/||T2|| : 13.1343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.203877 | | 1 1 | 2 4 | 170 | | -0.360940 | | 1 1 | 4 4 | 172 | | 0.682023 | | 1 1 | 7 4 | 175 | | 0.510611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.018821 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.020990 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.021081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8514 % Double Excitation Contribution (+/-): 0.0820 % / 3.0666 % ||T1||/||T2|| : 5.5462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.771817 | | 1 1 | 2 4 | 170 | | -0.256291 | | 1 1 | 3 4 | 171 | | -0.492301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.055194 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.090948 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.078289 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.039794 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.053585 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.038384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1469 % Double Excitation Contribution (+/-): 0.0561 % / 4.7970 % ||T1||/||T2|| : 4.4278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.268545 | | 1 1 | 2 4 | 170 | | 0.794048 | | 1 1 | 4 4 | 172 | | 0.245574 | | 1 1 | 6 4 | 174 | | -0.290937 | | 1 1 | 7 4 | 175 | | 0.270497 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.046600 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.046359 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.060508 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.121730 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.118593 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.048322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044060 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= 0.184656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069638 1.894952 2 0.133707 3.638362 3 0.184658 5.024804 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.280549550703242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4236 % Double Excitation Contribution (+/-): 0.0879 % / 0.4885 % ||T1||/||T2|| : 13.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.203879 | | 1 1 | 2 4 | 170 | | -0.360957 | | 1 1 | 4 4 | 172 | | 0.682019 | | 1 1 | 7 4 | 175 | | 0.510606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.018823 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.020990 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.021081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8514 % Double Excitation Contribution (+/-): 0.0820 % / 3.0665 % ||T1||/||T2|| : 5.5462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.771822 | | 1 1 | 2 4 | 170 | | -0.256283 | | 1 1 | 3 4 | 171 | | -0.492306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.055194 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.090948 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.078289 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.039794 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.053585 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.038384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1469 % Double Excitation Contribution (+/-): 0.0561 % / 4.7970 % ||T1||/||T2|| : 4.4278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.268537 | | 1 1 | 2 4 | 170 | | 0.794039 | | 1 1 | 4 4 | 172 | | 0.245591 | | 1 1 | 6 4 | 174 | | -0.290939 | | 1 1 | 7 4 | 175 | | 0.270510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.046600 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.046359 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.060508 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.121730 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.118593 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.048322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044059 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= 0.133707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069680 1.896091 2 0.133801 3.640904 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.331406912077995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4252 % Double Excitation Contribution (+/-): 0.0877 % / 0.4871 % ||T1||/||T2|| : 13.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.204024 | | 1 1 | 2 4 | 170 | | -0.360959 | | 1 1 | 4 4 | 172 | | 0.682011 | | 1 1 | 7 4 | 175 | | 0.510571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.018787 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.020924 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.021047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8667 % Double Excitation Contribution (+/-): 0.0817 % / 3.0516 % ||T1||/||T2|| : 5.5601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.771850 | | 1 1 | 2 4 | 170 | | -0.256363 | | 1 1 | 3 4 | 171 | | -0.492333 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.055032 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.090704 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.078117 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.039653 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.053412 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.038294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035402 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.069680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069731 1.897480 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.395476587991027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4267 % Double Excitation Contribution (+/-): 0.0876 % / 0.4857 % ||T1||/||T2|| : 13.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.204012 | | 1 1 | 2 4 | 170 | | -0.361020 | | 1 1 | 4 4 | 172 | | 0.682048 | | 1 1 | 7 4 | 175 | | 0.510528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.018755 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.020869 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.021011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015143 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.254035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1444499064 3.9306819023 2 0.2219757984 6.0402687349 3 0.2449950220 6.6666536719 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.320757786369768 @@ 2 2 -105.243231894401276 @@ 2 3 -105.220212670821596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5323 % Double Excitation Contribution : 17.4677 % ||T1||/||T2|| : 2.1737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.763132 | | 2 1 | 2 4 | 95 | | 0.471916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096240 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.094000 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113822 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198600 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189367 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124608 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.181695 Printed all double excitations greater than 0.083589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4738 % Double Excitation Contribution : 17.5262 % ||T1||/||T2|| : 2.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.496707 | | 2 1 | 2 4 | 95 | | 0.699328 | | 2 1 | 3 4 | 96 | | 0.207422 | | 2 1 | 4 4 | 97 | | -0.208987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121349 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.120055 | | 2 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084652 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098791 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.189067 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.179032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.181630 Printed all double excitations greater than 0.083729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5448 % Double Excitation Contribution : 16.4552 % ||T1||/||T2|| : 2.2532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.272367 | | 2 1 | 3 4 | 96 | | 0.860797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.101200 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.104477 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.119958 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.217112 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.209084 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.090178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.182806 Printed all double excitations greater than 0.081130 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= 0.244995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144472 3.931276 2 0.221994 6.040770 3 0.245016 6.667214 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.220192065163360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5411 % Double Excitation Contribution : 17.4589 % ||T1||/||T2|| : 2.1743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.763184 | | 2 1 | 2 4 | 95 | | 0.471920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096198 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093971 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113774 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198545 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189331 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124582 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.181704 Printed all double excitations greater than 0.083568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4739 % Double Excitation Contribution : 17.5261 % ||T1||/||T2|| : 2.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.496694 | | 2 1 | 2 4 | 95 | | 0.699343 | | 2 1 | 3 4 | 96 | | 0.207403 | | 2 1 | 4 4 | 97 | | -0.208989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121342 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.120049 | | 2 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084655 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098797 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.189071 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.179036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.181630 Printed all double excitations greater than 0.083728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5527 % Double Excitation Contribution : 16.4473 % ||T1||/||T2|| : 2.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.272371 | | 2 1 | 3 4 | 96 | | 0.860841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.101158 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.104445 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.119915 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.217060 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.209049 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.090174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.182814 Printed all double excitations greater than 0.081110 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= 0.221994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144527 3.932776 2 0.222047 6.042218 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.243160254100189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5706 % Double Excitation Contribution : 17.4294 % ||T1||/||T2|| : 2.1766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.763347 | | 2 1 | 2 4 | 95 | | 0.471963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096078 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093898 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113631 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198386 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189174 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124471 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.181737 Printed all double excitations greater than 0.083497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5110 % Double Excitation Contribution : 17.4890 % ||T1||/||T2|| : 2.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.496757 | | 2 1 | 2 4 | 95 | | 0.699530 | | 2 1 | 3 4 | 96 | | 0.207449 | | 2 1 | 4 4 | 97 | | -0.209053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121189 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.119906 | | 2 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084565 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098635 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.188876 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.178863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.181671 Printed all double excitations greater than 0.083640 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144712 3.937811 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144712 3.937801 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 -105.320496175582022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6665 % Double Excitation Contribution : 17.3335 % ||T1||/||T2|| : 2.1838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.763863 | | 2 1 | 2 4 | 95 | | 0.472127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.095701 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093647 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113193 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.197844 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.188645 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124117 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.181842 Printed all double excitations greater than 0.083267 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.250621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1382827419 3.7628648198 2 0.2160092910 5.8779118091 3 0.2429637448 6.6113798096 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.326924950862363 @@ 2 2 -105.249198401821275 @@ 2 3 -105.222243947946154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2347 % Double Excitation Contribution (+/-): 0.0637 % / 3.7016 % ||T1||/||T2|| : 5.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.772851 | | 2 1 | 2 4 | 95 | | 0.557708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044432 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043254 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052816 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090512 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.088038 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054314 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7877 % Double Excitation Contribution (+/-): 0.0568 % / 4.1555 % ||T1||/||T2|| : 4.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.568333 | | 2 1 | 2 4 | 95 | | 0.685888 | | 2 1 | 3 4 | 96 | | 0.273955 | | 2 1 | 4 4 | 97 | | -0.282119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046944 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081672 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080167 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041960 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.072037 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7582 % Double Excitation Contribution (+/-): 0.0694 % / 4.1724 % ||T1||/||T2|| : 4.7513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.342552 | | 2 1 | 3 4 | 96 | | 0.898652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053834 | | 2 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.050308 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064190 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.107549 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.104635 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.044557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041191 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= 0.242964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138284 3.762895 2 0.216010 5.877933 3 0.242965 6.611406 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 -105.222242980701409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2347 % Double Excitation Contribution (+/-): 0.0637 % / 3.7016 % ||T1||/||T2|| : 5.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.772859 | | 2 1 | 2 4 | 95 | | 0.557699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044433 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043255 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052817 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090513 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.088039 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054313 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7877 % Double Excitation Contribution (+/-): 0.0568 % / 4.1555 % ||T1||/||T2|| : 4.7687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.568318 | | 2 1 | 2 4 | 95 | | 0.685895 | | 2 1 | 3 4 | 96 | | 0.273964 | | 2 1 | 4 4 | 97 | | -0.282122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046943 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081670 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080165 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041960 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.072038 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7582 % Double Excitation Contribution (+/-): 0.0694 % / 4.1724 % ||T1||/||T2|| : 4.7513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.342552 | | 2 1 | 3 4 | 96 | | 0.898652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053834 | | 2 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.050308 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064190 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.107549 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.104635 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.044557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041191 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= 0.216010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138336 3.764312 2 0.216065 5.879441 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.249142206599061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2427 % Double Excitation Contribution (+/-): 0.0635 % / 3.6938 % ||T1||/||T2|| : 5.0611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.772829 | | 2 1 | 2 4 | 95 | | 0.557796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044341 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043194 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052718 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090404 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.087955 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054275 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7961 % Double Excitation Contribution (+/-): 0.0566 % / 4.1473 % ||T1||/||T2|| : 4.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.568483 | | 2 1 | 2 4 | 95 | | 0.685852 | | 2 1 | 3 4 | 96 | | 0.273953 | | 2 1 | 4 4 | 97 | | -0.282060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046868 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081585 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080107 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041896 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.071964 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041007 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138486 3.768409 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138486 3.768409 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 -105.326721222721147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2725 % Double Excitation Contribution (+/-): 0.0634 % / 3.6642 % ||T1||/||T2|| : 5.0821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.772919 | | 2 1 | 2 4 | 95 | | 0.557867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044111 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043031 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052444 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090037 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.087584 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054032 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.052830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038614 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.254035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1444499064 3.9306819023 2 0.2219757984 6.0402687349 3 0.2449950220 6.6666536719 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.320757786369768 @@ 3 2 -105.243231894401291 @@ 3 3 -105.220212670821624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5323 % Double Excitation Contribution : 17.4677 % ||T1||/||T2|| : 2.1737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.763132 | | 3 1 | 2 4 | 95 | | 0.471916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096240 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.094000 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113822 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198600 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189367 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124608 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.181695 Printed all double excitations greater than 0.083589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4738 % Double Excitation Contribution : 17.5262 % ||T1||/||T2|| : 2.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.496707 | | 3 1 | 2 4 | 95 | | 0.699328 | | 3 1 | 3 4 | 96 | | 0.207422 | | 3 1 | 4 4 | 97 | | -0.208987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121349 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.120055 | | 3 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084652 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098791 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.189067 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.179032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.181630 Printed all double excitations greater than 0.083729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5448 % Double Excitation Contribution : 16.4552 % ||T1||/||T2|| : 2.2532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.272367 | | 3 1 | 3 4 | 96 | | 0.860797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.101200 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.104477 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.119958 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.217112 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.209084 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.090178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.182806 Printed all double excitations greater than 0.081130 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= 0.244995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144472 3.931276 2 0.221994 6.040770 3 0.245016 6.667214 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.220192065163374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5411 % Double Excitation Contribution : 17.4589 % ||T1||/||T2|| : 2.1743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.763184 | | 3 1 | 2 4 | 95 | | 0.471920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096198 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093971 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113774 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198545 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189331 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124582 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.181704 Printed all double excitations greater than 0.083568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4739 % Double Excitation Contribution : 17.5261 % ||T1||/||T2|| : 2.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.496694 | | 3 1 | 2 4 | 95 | | 0.699343 | | 3 1 | 3 4 | 96 | | 0.207403 | | 3 1 | 4 4 | 97 | | -0.208989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121342 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.120049 | | 3 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084655 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098797 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.189071 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.179036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.181630 Printed all double excitations greater than 0.083728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5527 % Double Excitation Contribution : 16.4473 % ||T1||/||T2|| : 2.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.272371 | | 3 1 | 3 4 | 96 | | 0.860841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.101158 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.104445 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.119915 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.217060 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.209049 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.090174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.182814 Printed all double excitations greater than 0.081110 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= 0.221994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144527 3.932776 2 0.222047 6.042218 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.243160254100204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5706 % Double Excitation Contribution : 17.4294 % ||T1||/||T2|| : 2.1766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.763347 | | 3 1 | 2 4 | 95 | | 0.471963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096078 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093898 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113631 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198386 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189174 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124471 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.181737 Printed all double excitations greater than 0.083497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5110 % Double Excitation Contribution : 17.4890 % ||T1||/||T2|| : 2.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.496757 | | 3 1 | 2 4 | 95 | | 0.699530 | | 3 1 | 3 4 | 96 | | 0.207449 | | 3 1 | 4 4 | 97 | | -0.209053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121189 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.119906 | | 3 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084565 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098635 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.188876 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.178863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.181671 Printed all double excitations greater than 0.083640 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144712 3.937811 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144712 3.937801 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 -105.320496175582022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6665 % Double Excitation Contribution : 17.3335 % ||T1||/||T2|| : 2.1838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.763863 | | 3 1 | 2 4 | 95 | | 0.472127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.095701 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093647 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113193 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.197844 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.188645 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124117 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.181842 Printed all double excitations greater than 0.083267 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.250621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1382827419 3.7628648198 2 0.2160092910 5.8779118091 3 0.2429637448 6.6113798096 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.326924950862363 @@ 3 2 -105.249198401821289 @@ 3 3 -105.222243947946154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2347 % Double Excitation Contribution (+/-): 0.0637 % / 3.7016 % ||T1||/||T2|| : 5.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.772851 | | 3 1 | 2 4 | 95 | | 0.557708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044432 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043254 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052816 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090512 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.088038 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054314 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7877 % Double Excitation Contribution (+/-): 0.0568 % / 4.1555 % ||T1||/||T2|| : 4.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.568333 | | 3 1 | 2 4 | 95 | | 0.685888 | | 3 1 | 3 4 | 96 | | 0.273955 | | 3 1 | 4 4 | 97 | | -0.282119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046944 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081672 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080167 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041960 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.072037 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7582 % Double Excitation Contribution (+/-): 0.0694 % / 4.1724 % ||T1||/||T2|| : 4.7513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.342552 | | 3 1 | 3 4 | 96 | | 0.898652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053834 | | 3 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.050308 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064190 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.107549 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.104635 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.044557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041191 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= 0.242964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138284 3.762895 2 0.216010 5.877933 3 0.242965 6.611406 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 -105.222242980701424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2347 % Double Excitation Contribution (+/-): 0.0637 % / 3.7016 % ||T1||/||T2|| : 5.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.772859 | | 3 1 | 2 4 | 95 | | 0.557699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044433 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043255 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052817 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090513 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.088039 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054313 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7877 % Double Excitation Contribution (+/-): 0.0568 % / 4.1555 % ||T1||/||T2|| : 4.7687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.568318 | | 3 1 | 2 4 | 95 | | 0.685895 | | 3 1 | 3 4 | 96 | | 0.273964 | | 3 1 | 4 4 | 97 | | -0.282122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046943 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081670 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080165 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041960 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.072038 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7582 % Double Excitation Contribution (+/-): 0.0694 % / 4.1724 % ||T1||/||T2|| : 4.7513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.342552 | | 3 1 | 3 4 | 96 | | 0.898652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053834 | | 3 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.050308 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064190 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.107549 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.104635 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.044557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041191 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= 0.216010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138336 3.764312 2 0.216065 5.879441 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.249142206599075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2427 % Double Excitation Contribution (+/-): 0.0635 % / 3.6938 % ||T1||/||T2|| : 5.0611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.772829 | | 3 1 | 2 4 | 95 | | 0.557796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044341 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043194 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052718 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090404 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.087955 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054275 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7961 % Double Excitation Contribution (+/-): 0.0566 % / 4.1473 % ||T1||/||T2|| : 4.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.568483 | | 3 1 | 2 4 | 95 | | 0.685852 | | 3 1 | 3 4 | 96 | | 0.273953 | | 3 1 | 4 4 | 97 | | -0.282060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046868 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081585 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080107 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041896 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.071964 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041007 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138486 3.768409 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138486 3.768409 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 -105.326721222721147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2725 % Double Excitation Contribution (+/-): 0.0634 % / 3.6642 % ||T1||/||T2|| : 5.0821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.772919 | | 3 1 | 2 4 | 95 | | 0.557867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044111 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043031 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052444 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090037 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.087584 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054032 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.052830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038614 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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= 0.529078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2441406670 6.6434054922 2 0.4529903544 12.3264945767 3 0.4860220404 13.2253324745 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.221067025731017 @@ 4 2 -105.012217338386250 @@ 4 3 -104.979185652422530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4231 % Double Excitation Contribution : 16.5769 % ||T1||/||T2|| : 2.2433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.900868 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.110388 | | 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.107541 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.131157 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.227561 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.217627 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.089863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.182672 Printed all double excitations greater than 0.081430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3522 % Double Excitation Contribution : 83.6478 % ||T1||/||T2|| : 0.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.173933 | | 4 1 | 2 4 | 50 | | -0.355048 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.199265 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | -0.259811 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | -0.259811 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.322333 | | 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | 0.185086 | | 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | 0.185086 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.380979 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.351239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8786 Printed all single excitations greater than 0.080876 Printed all double excitations greater than 0.182918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9637 % Double Excitation Contribution : 26.0363 % ||T1||/||T2|| : 1.6855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.217668 | | 4 1 | 2 4 | 50 | | -0.820731 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | 0.107899 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.118824 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.118824 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | 0.103258 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | -0.117017 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.106342 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.106849 | | 3 1 2 1 | 8 1 1 3 | 72 113 | 52600 | 0.102370 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.128127 | | 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.220056 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.205345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.172004 Printed all double excitations greater than 0.102052 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= 0.486022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244247 6.646290 2 0.453767 12.347620 3 0.486242 13.231323 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= 0.486242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244246 6.646277 2 0.453763 12.347515 3 0.486241 13.231294 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.978966566124413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4807 % Double Excitation Contribution : 16.5193 % ||T1||/||T2|| : 2.2480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.901186 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.110096 | | 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.107347 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.130836 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.227171 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.217267 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.089782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.182736 Printed all double excitations greater than 0.081288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8257 % Double Excitation Contribution : 83.1743 % ||T1||/||T2|| : 0.4498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.172609 | | 4 1 | 2 4 | 50 | | -0.362050 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.197248 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | -0.257749 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | -0.257749 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.320665 | | 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | 0.184658 | | 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | 0.184658 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.381086 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.351836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8790 Printed all single excitations greater than 0.082038 Printed all double excitations greater than 0.182400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5433 % Double Excitation Contribution : 26.4567 % ||T1||/||T2|| : 1.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.219569 | | 4 1 | 2 4 | 50 | | -0.817755 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | 0.108395 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.120012 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.120012 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | 0.105578 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | -0.121077 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.110423 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.106400 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.127640 | | 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.220116 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.205344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.171515 Printed all double excitations greater than 0.102872 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= 0.453763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244325 6.648408 2 0.454328 12.362901 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= 0.454328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244323 6.648375 2 0.454319 12.362638 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.010889083866843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5231 % Double Excitation Contribution : 16.4769 % ||T1||/||T2|| : 2.2515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.901420 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.109874 | | 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.107206 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.130585 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.226890 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.217002 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.089716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.182782 Printed all double excitations greater than 0.081183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1884 % Double Excitation Contribution : 82.8116 % ||T1||/||T2|| : 0.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.171642 | | 4 1 | 2 4 | 50 | | -0.367374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.195772 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | -0.256223 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | -0.256223 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.319350 | | 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | 0.184266 | | 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | 0.184266 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.381175 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.352257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8794 Printed all single excitations greater than 0.082918 Printed all double excitations greater than 0.182002 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244807 6.661526 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244806 6.661500 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.220402054818521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7758 % Double Excitation Contribution : 16.2242 % ||T1||/||T2|| : 2.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.902815 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.108610 | | 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.106392 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.129153 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.225214 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.215371 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.089279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.183058 Printed all double excitations greater than 0.080558 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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= 0.528676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2442100276 6.6452928888 2 0.4736298625 12.8881241618 3 0.4920123862 13.3883380768 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.220997665179553 @@ 4 2 -104.991577830274593 @@ 4 3 -104.973195306580322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4601 % Double Excitation Contribution (+/-): 0.0635 % / 4.4764 % ||T1||/||T2|| : 4.5855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.963068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.057883 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.056485 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.068608 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.119048 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.114958 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.047905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4094 % Double Excitation Contribution (+/-): 0.1827 % / 17.4079 % ||T1||/||T2|| : 2.1645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.204590 | | 4 1 | 2 4 | 50 | | -0.876007 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.092025 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.250037 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.238561 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.090623 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.086272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.181559 Printed all double excitations greater than 0.083882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1716 % Double Excitation Contribution (+/-): 0.2279 % / 22.6005 % ||T1||/||T2|| : 1.8386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.477939 | | 4 1 | 2 4 | 50 | | -0.687041 | | 4 1 | 3 4 | 51 | | 0.252930 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.249119 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.232829 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.100360 | | 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.139586 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.121767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.175695 Printed all double excitations greater than 0.095558 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= 0.492012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244292 6.647530 2 0.473897 12.895400 3 0.492345 13.397394 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= 0.492345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244292 6.647519 2 0.473895 12.895348 3 0.492343 13.397326 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.972864990095005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4767 % Double Excitation Contribution (+/-): 0.0633 % / 4.4600 % ||T1||/||T2|| : 4.5943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.963152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.057735 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.056381 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.068449 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.118825 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.114750 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.047847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9095 % Double Excitation Contribution (+/-): 0.1788 % / 16.9117 % ||T1||/||T2|| : 2.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.197752 | | 4 1 | 2 4 | 50 | | -0.880329 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.090586 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.245974 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.234912 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.089040 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.085134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.182109 Printed all double excitations greater than 0.082681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6276 % Double Excitation Contribution (+/-): 0.2318 % / 23.1406 % ||T1||/||T2|| : 1.8107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.482002 | | 4 1 | 2 4 | 50 | | -0.679056 | | 4 1 | 3 4 | 51 | | 0.256324 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.253060 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.236787 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.101824 | | 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.139577 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.121663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.175074 Printed all double excitations greater than 0.096690 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= 0.473895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244332 6.648623 2 0.474024 12.898842 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= 0.474024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244332 6.648622 2 0.474023 12.898832 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.991184331781710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4855 % Double Excitation Contribution (+/-): 0.0632 % / 4.4513 % ||T1||/||T2|| : 4.5990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.963195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.057651 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.056316 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.068350 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.118704 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.114653 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.047823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1572 % Double Excitation Contribution (+/-): 0.1768 % / 16.6659 % ||T1||/||T2|| : 2.2220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.194317 | | 4 1 | 2 4 | 50 | | -0.882455 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.089863 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.243925 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.233074 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.088254 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.084559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.182381 Printed all double excitations greater than 0.082080 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244814 6.661724 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244814 6.661723 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.220393856216774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5814 % Double Excitation Contribution (+/-): 0.0623 % / 4.3564 % ||T1||/||T2|| : 4.6510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.963673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.056769 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.055711 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.067337 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.117433 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.113461 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.047492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042041 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.0533742769 Total MP2 energy: -105.4424152719 Total CC2 energy: -105.4499899012 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1535594 | 4.17856 | 33702.396 | 93.01 | | ^1A1 | 2 | 0.1718645 | 4.67667 | 37719.905 | 94.85 | | ^1A1 | 3 | 0.1992067 | 5.42069 | 43720.825 | 93.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0689382 | 1.87590 | 15130.188 | 99.60 | | ^3A1 | 2 | 0.1406910 | 3.82840 | 30878.094 | 98.77 | | ^3A1 | 3 | 0.1963999 | 5.34431 | 43104.804 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1565899 | 4.26103 | 34367.499 | 92.47 | | ^1B1 | 2 | 0.2330327 | 6.34114 | 51144.757 | 92.39 | | ^1B1 | 3 | 0.2568933 | 6.99042 | 56381.560 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1481726 | 4.03198 | 32520.121 | 98.65 | | ^3B1 | 2 | 0.2240875 | 6.09773 | 49181.512 | 98.13 | | ^3B1 | 3 | 0.2546462 | 6.92928 | 55888.387 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1565899 | 4.26103 | 34367.499 | 92.47 | | ^1B2 | 2 | 0.2330327 | 6.34114 | 51144.757 | 92.39 | | ^1B2 | 3 | 0.2568933 | 6.99042 | 56381.560 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1481726 | 4.03198 | 32520.121 | 98.65 | | ^3B2 | 2 | 0.2240875 | 6.09773 | 49181.512 | 98.13 | | ^3B2 | 3 | 0.2546462 | 6.92928 | 55888.387 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2559650 | 6.96516 | 56177.830 | 92.99 | | ^1A2 | 2 | 0.4920113 | 13.38831 | 107983.998 | 93.91 | | ^1A2 | 3 | 0.5367362 | 14.60534 | 117799.979 | 92.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2575716 | 7.00888 | 56530.442 | 98.45 | | ^3A2 | 2 | 0.4920516 | 13.38941 | 107992.852 | 98.64 | | ^3A2 | 3 | 0.5397378 | 14.68701 | 118458.750 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.2964304843 2 ^1A1 -105.2781253681 3 ^1A1 -105.2507831617 1 ^3A1 -105.3810516912 2 ^3A1 -105.3092989511 3 ^3A1 -105.2535899616 1 ^1B1 -105.2934000506 2 ^1B1 -105.2169572408 3 ^1B1 -105.1930966098 1 ^3B1 -105.3018173281 2 ^3B1 -105.2259024412 3 ^3B1 -105.1953436713 1 ^1B2 -105.2934000506 2 ^1B2 -105.2169572408 3 ^1B2 -105.1930966098 1 ^3B2 -105.3018173281 2 ^3B2 -105.2259024412 3 ^3B2 -105.1953436713 1 ^1A2 -105.1940248736 2 ^1A2 -104.9579786015 3 ^1A2 -104.9132536982 1 ^3A2 -105.1924182513 2 ^3A2 -104.9579382592 3 ^3A2 -104.9102521174 Total SCF energy: -105.0533742769 Total RSTAR energy: -105.4499899012 Total CCSD energy: -105.4527383110 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1535996 | 4.17966 | 33711.219 | 89.79 | | ^1A1 | 2 | 0.1711965 | 4.65849 | 37573.290 | 91.28 | | ^1A1 | 3 | 0.1988740 | 5.41164 | 43647.808 | 90.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0674218 | 1.83464 | 14797.375 | 99.54 | | ^3A1 | 2 | 0.1390404 | 3.78348 | 30515.835 | 98.09 | | ^3A1 | 3 | 0.1935055 | 5.26555 | 42469.552 | 96.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1542287 | 4.19678 | 33849.276 | 88.38 | | ^1B1 | 2 | 0.2314712 | 6.29865 | 50802.053 | 88.45 | | ^1B1 | 3 | 0.2540353 | 6.91265 | 55754.299 | 88.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1448781 | 3.94233 | 31797.071 | 97.73 | | ^3B1 | 2 | 0.2235800 | 6.08392 | 49070.138 | 97.34 | | ^3B1 | 3 | 0.2506206 | 6.81973 | 55004.860 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1542287 | 4.19678 | 33849.276 | 88.38 | | ^1B2 | 2 | 0.2314712 | 6.29865 | 50802.053 | 88.45 | | ^1B2 | 3 | 0.2540353 | 6.91265 | 55754.299 | 88.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1448781 | 3.94233 | 31797.071 | 97.73 | | ^3B2 | 2 | 0.2235800 | 6.08392 | 49070.138 | 97.34 | | ^3B2 | 3 | 0.2506206 | 6.81973 | 55004.860 | 97.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2535900 | 6.90054 | 55656.576 | 89.13 | | ^1A2 | 2 | 0.4864355 | 13.23658 | 106760.251 | 84.35 | | ^1A2 | 3 | 0.5290782 | 14.39695 | 116119.243 | 70.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2527395 | 6.87739 | 55469.917 | 97.25 | | ^3A2 | 2 | 0.4870742 | 13.25396 | 106900.432 | 97.07 | | ^3A2 | 3 | 0.5286756 | 14.38600 | 116030.886 | 93.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.2991386944 2 ^1A1 -105.2815418019 3 ^1A1 -105.2538642621 1 ^3A1 -105.3853165072 2 ^3A1 -105.3136979357 3 ^3A1 -105.2592327917 1 ^1B1 -105.2985096597 2 ^1B1 -105.2212671229 3 ^1B1 -105.1987030307 1 ^3B1 -105.3078601946 2 ^3B1 -105.2291583084 3 ^3B1 -105.2021177259 1 ^1B2 -105.2985096597 2 ^1B2 -105.2212671229 3 ^1B2 -105.1987030307 1 ^3B2 -105.3078601946 2 ^3B2 -105.2291583084 3 ^3B2 -105.2021177259 1 ^1A2 -105.1991482896 2 ^1A2 -104.9663028095 3 ^1A2 -104.9236601044 1 ^3A2 -105.1999987711 2 ^3A2 -104.9656640984 3 ^3A2 -104.9240626914 Total SCF energy: -105.0533742769 Total RSTAR energy: -105.4527383110 Total CC3 energy: -105.4652076928 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1441108 | 3.92145 | 31628.663 | 84.56 | | ^1A1 | 2 | 0.1612098 | 4.38674 | 35381.464 | 86.08 | | ^1A1 | 3 | 0.1918882 | 5.22154 | 42114.582 | 87.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0697311 | 1.89748 | 15304.208 | 99.43 | | ^3A1 | 2 | 0.1338008 | 3.64090 | 29365.877 | 96.87 | | ^3A1 | 3 | 0.1846581 | 5.02480 | 40527.777 | 95.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1447115 | 3.93780 | 31760.507 | 82.67 | | ^1B1 | 2 | 0.2220474 | 6.04222 | 48733.779 | 82.51 | | ^1B1 | 3 | 0.2450156 | 6.66721 | 53774.714 | 83.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1384865 | 3.76841 | 30394.267 | 96.27 | | ^3B1 | 2 | 0.2160655 | 5.87944 | 47420.892 | 95.80 | | ^3B1 | 3 | 0.2429647 | 6.61141 | 53324.590 | 95.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1447115 | 3.93780 | 31760.507 | 82.67 | | ^1B2 | 2 | 0.2220474 | 6.04222 | 48733.779 | 82.51 | | ^1B2 | 3 | 0.2450156 | 6.66721 | 53774.714 | 83.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1384865 | 3.76841 | 30394.267 | 96.27 | | ^3B2 | 2 | 0.2160655 | 5.87944 | 47420.892 | 95.80 | | ^3B2 | 3 | 0.2429647 | 6.61141 | 53324.590 | 95.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2448056 | 6.66150 | 53728.627 | 83.78 | | ^1A2 | 2 | 0.4543186 | 12.36264 | 99711.408 | 17.19 | | ^1A2 | 3 | 0.4862411 | 13.23129 | 106717.591 | 73.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2448138 | 6.66172 | 53730.426 | 95.58 | | ^3A2 | 2 | 0.4740234 | 12.89883 | 104036.101 | 83.16 | | ^3A2 | 3 | 0.4923427 | 13.39733 | 108056.732 | 76.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.3210968996 2 ^1A1 -105.3039978813 3 ^1A1 -105.2733195379 1 ^3A1 -105.3954765880 2 ^3A1 -105.3314069121 3 ^3A1 -105.2805495507 1 ^1B1 -105.3204961756 2 ^1B1 -105.2431602541 3 ^1B1 -105.2201920652 1 ^3B1 -105.3267212227 2 ^3B1 -105.2491422066 3 ^3B1 -105.2222429807 1 ^1B2 -105.3204961756 2 ^1B2 -105.2431602541 3 ^1B2 -105.2201920652 1 ^3B2 -105.3267212227 2 ^3B2 -105.2491422066 3 ^3B2 -105.2222429807 1 ^1A2 -105.2204020548 2 ^1A2 -105.0108890839 3 ^1A2 -104.9789665661 1 ^3A2 -105.2203938562 2 ^3A2 -104.9911843318 3 ^3A2 -104.9728649901 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 59440.424 15383.459 Date and time (Linux) : Thu Jan 23 11:47:52 2020 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 30 minutes 49 seconds Total wall time used in DALTON: 4 hours 16 minutes 26 seconds Date and time (Linux) : Thu Jan 23 11:47:52 2020 Host name : nazare065.cluster