************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 13:42:38 2020 Host name : nazare040.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/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 1.21071248 Isotope 1 5 : 0.00000000 0.00000000 -2.08928752 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0892875224 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2107124776 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 21.255647 0.000000 1.000000 0.000000 IC 21.255647 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 23776.22 MHz ( 0.793089 cm-1) @ Nuclear repulsion energy : 13.636363636364 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B 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 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B 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 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B 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 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B 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 0.44997469 1.14372150 3.81504427 Time used in DERHAM is 0.12 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 4.28 seconds Total CPU time used in HERMIT: 4.59 seconds Total wall time used in HERMIT: 1.16 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 -26.383225 -7.696234 -1.637940 -0.790072 -0.437012 -0.240617 Huckel EWMO eigenvalues for symmetry : 2 -0.743116 -0.296784 Huckel EWMO eigenvalues for symmetry : 3 -0.743116 -0.296784 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:42:40 2020 Host name : nazare040.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 14 @ 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 7 | 5 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -123.959328447 1.67D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.987721 @ MULPOP B 0.70; F -0.70; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.041516641 8.08D-01 -8.22D-02 5 1 1 0 Virial theorem: -V/T = 2.014113 @ MULPOP B 0.45; F -0.45; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.064477825 1.52D-01 -2.30D-02 5 1 1 0 Virial theorem: -V/T = 2.001716 @ MULPOP B 0.51; F -0.51; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.066642305 4.86D-02 -2.16D-03 5 1 1 0 Virial theorem: -V/T = 2.003237 @ MULPOP B 0.50; F -0.50; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.067189202 2.14D-02 -5.47D-04 5 1 1 0 Virial theorem: -V/T = 2.003253 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 6 -124.067319778 4.48D-03 -1.31D-04 5 1 1 0 Virial theorem: -V/T = 2.003235 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 7 -124.067324260 7.34D-04 -4.48D-06 5 1 1 0 Virial theorem: -V/T = 2.003241 @ MULPOP B 0.49; F -0.49; ----------------------------------------------------------------------------- @ 8 -124.067324346 1.22D-04 -8.56D-08 5 1 1 0 Virial theorem: -V/T = 2.003242 @ MULPOP B 0.49; F -0.49; ----------------------------------------------------------------------------- @ 9 -124.067324347 1.79D-05 -1.13D-09 5 1 1 0 Virial theorem: -V/T = 2.003240 @ MULPOP B 0.49; F -0.49; ----------------------------------------------------------------------------- @ 10 -124.067324347 3.26D-06 -2.15D-11 5 1 1 0 Virial theorem: -V/T = 2.003241 @ MULPOP B 0.49; F -0.49; ----------------------------------------------------------------------------- @ 11 -124.067324347 8.59D-07 -1.31D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.067324347011 8.59D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.25376123 -7.81193634 -1.50114273 -0.67172690 -0.46394163 0.11007852 0.11880993 0.26806901 0.35823482 0.41356856 0.48496590 0.64328005 0.70404337 1.03810449 1.05572692 1.12226208 1.16755030 1.21323938 1.53503468 1.72089865 1.76998974 2.12950423 2.30350939 2.36941284 2.44651388 2 B1 -0.59362407 0.02464451 0.19560168 0.41487923 0.63895884 0.74227661 1.06884137 1.18478613 1.33047902 1.49064848 2.17766498 2.30418775 2.43068510 3.35109846 3.63364399 3.87603927 3.99194889 4.05537459 4.60382344 4.87241272 5.29668355 3 B2 -0.59362407 0.02464451 0.19560168 0.41487923 0.63895884 0.74227661 1.06884137 1.18478613 1.33047902 1.49064848 2.17766498 2.30418775 2.43068510 3.35109846 3.63364399 3.87603927 3.99194889 4.05537459 4.60382344 4.87241272 5.29668355 4 A2 0.35823482 1.05572692 1.16755030 1.76998974 2.36941284 3.34229367 3.36437722 3.91162924 4.79712591 4.98797231 5.45998460 12.02685582 12.03376397 15.04796221 15.35833561 31.46415564 E(LUMO) : 0.02464451 au (symmetry 2) - E(HOMO) : -0.46394163 au (symmetry 1) ------------------------------------------ gap : 0.48858613 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.541 0.927 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.067324347011 @ Nuclear repulsion: 13.636363636364 @ Electronic energy: -137.703687983375 @ Final gradient norm: 0.000000858816 Date and time (Linux) : Wed Jan 22 13:42:41 2020 Host name : nazare040.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0000 0.9981 -0.0037 0.0007 -0.0053 0.0942 0.1241 2 B :s -0.0001 -0.0110 0.0752 -0.6153 -0.8163 0.7967 0.6790 3 B :s -0.0000 -0.0101 -0.0048 -0.0686 0.0212 2.7478 3.7946 4 B :s 0.0000 0.0213 -0.0065 0.1197 -0.0677 -3.2788 -4.2584 5 B :s 0.0001 0.0031 -0.0057 0.1567 -0.0556 -4.5982 -6.9748 6 B :pz 0.0001 0.0315 0.0667 -0.1622 0.4397 0.2989 -0.4124 7 B :pz -0.0001 -0.0176 0.0006 -0.0161 -0.0124 0.4430 -0.2591 8 B :pz 0.0001 -0.0202 -0.0261 0.0844 -0.0151 -2.0882 1.3214 9 B :pz -0.0000 -0.0078 -0.0111 0.0524 -0.0728 1.1670 -0.5986 10 B :dxx -0.0000 0.0012 -0.0006 0.0033 -0.0026 -0.1139 -0.1653 11 B :dyy -0.0000 0.0012 -0.0006 0.0033 -0.0026 -0.1139 -0.1653 12 B :dzz 0.0000 0.0012 0.0031 -0.0008 0.0022 -0.1283 -0.1512 13 B :dxx 0.0000 -0.0036 -0.0040 -0.0108 0.0044 0.9213 1.2965 14 B :dyy 0.0000 -0.0036 -0.0040 -0.0108 0.0044 0.9213 1.2965 15 B :dzz -0.0001 -0.0043 0.0002 -0.0374 0.0311 0.9692 1.2359 16 B :dxx -0.0000 -0.0005 -0.0035 -0.0133 0.0075 0.9310 1.2897 17 B :dyy -0.0000 -0.0005 -0.0035 -0.0133 0.0075 0.9310 1.2897 18 B :dzz 0.0000 -0.0006 0.0018 -0.0084 0.0174 0.8796 1.4837 19 B :fxxz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0115 -0.0055 20 B :fyyz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0115 -0.0055 21 B :fzzz -0.0000 0.0009 0.0013 -0.0020 0.0012 0.0100 -0.0068 22 B :fxxz -0.0000 0.0009 0.0005 -0.0041 -0.0022 0.2121 -0.1326 23 B :fyyz -0.0000 0.0009 0.0005 -0.0041 -0.0022 0.2121 -0.1326 24 B :fzzz -0.0000 0.0008 0.0026 -0.0069 -0.0005 0.2103 -0.1091 25 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0374 -0.0545 26 B :g500 -0.0000 0.0004 0.0002 0.0009 -0.0006 -0.0748 -0.1089 27 B :g500 0.0000 0.0005 0.0003 0.0018 -0.0010 -0.0798 -0.1033 28 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0374 -0.0545 29 B :g500 0.0000 0.0005 0.0003 0.0018 -0.0010 -0.0798 -0.1033 30 B :g500 0.0000 0.0003 0.0006 0.0011 -0.0006 -0.0423 -0.0480 31 F :s 1.0017 0.0000 -0.0077 0.0004 -0.0001 -0.0071 0.0088 32 F :s 0.0065 0.0005 0.9400 0.1507 0.0327 -0.1409 0.1801 33 F :s -0.0001 0.0001 0.0071 0.0048 -0.0009 0.0609 -0.0720 34 F :s -0.0023 -0.0005 -0.0087 -0.0009 0.0010 0.0311 0.0625 35 F :s -0.0028 0.0007 0.0007 0.0427 0.0137 -0.4759 0.1984 36 F :pz -0.0038 -0.0007 -0.0287 0.7254 -0.4656 0.2091 -0.1011 37 F :pz 0.0020 0.0007 0.0055 -0.0073 0.0029 -0.0053 0.0510 38 F :pz 0.0019 -0.0019 -0.0249 -0.0064 0.0071 0.0333 -0.2347 39 F :pz 0.0009 -0.0001 0.0046 0.0172 -0.0402 0.0501 0.2241 46 F :dxx 0.0002 -0.0001 0.0043 0.0028 -0.0018 0.0532 -0.0419 47 F :dyy 0.0002 -0.0001 0.0043 0.0028 -0.0018 0.0532 -0.0419 48 F :dzz 0.0002 0.0004 0.0087 -0.0112 0.0049 0.0438 -0.0486 52 F :fxxz -0.0001 0.0003 0.0023 0.0004 -0.0011 -0.0014 0.0227 53 F :fyyz -0.0001 0.0003 0.0023 0.0004 -0.0011 -0.0014 0.0227 54 F :fzzz -0.0001 0.0002 0.0014 0.0028 -0.0021 -0.0025 0.0239 Orbital 8 9 10 11 12 13 14 1 B :s -0.0166 -0.0000 0.1530 -0.3000 -0.0019 -0.0200 0.2060 2 B :s -0.3477 -0.0000 0.3350 -0.8461 -0.0112 -0.2562 1.1732 3 B :s -0.4691 -0.0000 5.6480 -9.8229 -0.4298 -1.2999 7.0382 4 B :s -0.0038 0.0000 -9.9112 14.6050 0.4882 4.2627 -15.3537 5 B :s 1.6533 0.0000 -4.5091 9.9266 0.3964 -1.8926 -1.9366 6 B :pz -0.7607 0.0000 -0.2716 -0.3337 1.1181 -0.6274 0.1578 7 B :pz 0.9428 0.0000 0.4223 0.2715 2.8631 -1.0250 1.4433 8 B :pz -4.6202 -0.0000 -2.5261 -1.7152 -12.4687 5.5420 -8.4120 9 B :pz 1.8478 -0.0000 -0.0112 -0.0699 0.9439 -1.0571 -0.1406 10 B :dxx 0.0084 -0.1295 -0.1887 0.4413 0.0509 0.1132 -0.2970 11 B :dyy 0.0084 0.1295 -0.1887 0.4413 0.0509 0.1132 -0.2970 12 B :dzz 0.0299 0.0000 -0.3072 0.3691 -0.1048 -0.1285 -0.2453 13 B :dxx -0.1092 0.7386 1.6392 -3.4495 -0.3840 -0.8350 2.3994 14 B :dyy -0.1092 -0.7386 1.6392 -3.4495 -0.3840 -0.8350 2.3994 15 B :dzz -0.1959 -0.0000 2.3257 -3.0217 0.6047 0.5924 2.1298 16 B :dxx -0.3212 -0.6605 1.7348 -2.6443 0.0190 0.3671 0.9758 17 B :dyy -0.3212 0.6605 1.7348 -2.6443 0.0190 0.3671 0.9758 18 B :dzz -0.1809 -0.0000 0.1679 -3.7143 -0.8533 0.0280 -0.7701 19 B :fxxz 0.0209 -0.0002 -0.0006 -0.0018 0.0569 -0.0158 0.0182 20 B :fyyz 0.0209 0.0002 -0.0006 -0.0018 0.0569 -0.0158 0.0182 21 B :fzzz 0.0242 0.0000 0.0134 0.0103 0.0581 -0.0289 0.0350 22 B :fxxz 0.4343 -0.0018 0.2194 0.1328 1.2755 -0.5051 0.6097 23 B :fyyz 0.4343 0.0018 0.2194 0.1328 1.2755 -0.5051 0.6097 24 B :fzzz 0.4476 0.0000 0.0803 0.0414 1.3140 -0.3325 0.4550 25 B :g500 0.0021 -0.0620 -0.0561 0.1478 0.0246 0.0490 -0.0984 26 B :g500 0.0042 0.0000 -0.1121 0.2955 0.0493 0.0981 -0.1969 27 B :g500 0.0118 -0.0616 -0.1682 0.2597 -0.0312 -0.0171 -0.1832 28 B :g500 0.0021 0.0620 -0.0561 0.1478 0.0246 0.0490 -0.0984 29 B :g500 0.0118 0.0616 -0.1682 0.2597 -0.0312 -0.0171 -0.1832 30 B :g500 0.0114 0.0000 -0.1208 0.1082 -0.0485 -0.0545 -0.0859 31 F :s -0.0118 -0.0000 0.0066 0.0107 0.0152 0.0504 0.1303 32 F :s 0.0495 -0.0000 0.2054 0.1796 0.0930 0.0525 0.1626 33 F :s 0.1149 -0.0000 -0.0842 -0.1245 -0.1867 -0.5104 -1.6540 34 F :s -0.0005 0.0000 -0.4990 -0.4786 -0.2307 0.3046 -2.0615 35 F :s -0.3662 -0.0000 3.0041 2.9218 2.2481 0.5957 14.1644 36 F :pz -0.3905 0.0000 -0.0364 -0.0210 -0.0392 -0.4100 0.0799 37 F :pz -0.0798 -0.0000 -0.0614 -0.1087 0.0239 0.4937 -0.3043 38 F :pz 0.3620 0.0000 0.4409 0.5330 -0.1285 -2.3696 1.3884 39 F :pz -0.4158 0.0000 -1.3521 -1.0917 -0.0608 2.4466 -3.5425 40 F :dxx 0.0047 -0.0005 -0.0005 -0.0027 -0.0070 -0.0196 -0.0481 41 F :dyy 0.0047 0.0005 -0.0005 -0.0027 -0.0070 -0.0196 -0.0481 42 F :dzz 0.0039 0.0000 -0.0041 -0.0042 -0.0022 -0.0160 -0.0539 43 F :dxx 0.0095 -0.0010 -0.0081 -0.0124 -0.0130 -0.0321 -0.1215 44 F :dyy 0.0095 0.0010 -0.0081 -0.0124 -0.0130 -0.0321 -0.1215 45 F :dzz 0.0046 -0.0000 -0.0040 -0.0027 -0.0155 -0.0424 -0.1187 46 F :dxx 0.0847 -0.0020 -0.1768 -0.1965 -0.1573 -0.2531 -1.5509 47 F :dyy 0.0847 0.0020 -0.1768 -0.1965 -0.1573 -0.2531 -1.5509 48 F :dzz 0.0622 -0.0000 -0.0866 -0.1228 -0.2160 -0.4121 -1.4367 49 F :fxxz -0.0017 -0.0000 -0.0048 -0.0036 0.0020 0.0131 -0.0055 50 F :fyyz -0.0017 0.0000 -0.0048 -0.0036 0.0020 0.0131 -0.0055 51 F :fzzz -0.0014 -0.0000 -0.0030 -0.0024 0.0026 0.0118 -0.0034 52 F :fxxz -0.0357 0.0008 -0.0393 -0.0495 0.0274 0.2411 -0.1224 53 F :fyyz -0.0357 -0.0008 -0.0393 -0.0495 0.0274 0.2411 -0.1224 54 F :fzzz -0.0373 -0.0000 -0.0499 -0.0568 0.0189 0.2500 -0.1374 55 F :g500 0.0013 -0.0001 0.0004 -0.0006 -0.0028 -0.0075 -0.0160 56 F :g500 0.0027 -0.0000 0.0008 -0.0012 -0.0056 -0.0151 -0.0321 57 F :g500 0.0027 -0.0003 -0.0037 -0.0030 -0.0042 -0.0108 -0.0372 58 F :g500 0.0013 0.0001 0.0004 -0.0006 -0.0028 -0.0075 -0.0160 59 F :g500 0.0027 0.0003 -0.0037 -0.0030 -0.0042 -0.0108 -0.0372 60 F :g500 0.0017 0.0000 -0.0027 -0.0026 0.0003 -0.0031 -0.0202 Orbital 15 10 B :dxx -0.3512 11 B :dyy 0.3512 13 B :dxx 2.4607 14 B :dyy -2.4607 16 B :dxx -0.5846 17 B :dyy 0.5846 22 B :fxxz 0.0396 23 B :fyyz -0.0396 25 B :g500 -0.1859 27 B :g500 -0.1871 28 B :g500 0.1859 29 B :g500 0.1871 46 F :dxx 0.0189 47 F :dyy -0.0189 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1053 -0.7429 0.5589 -0.1362 1.3730 -0.0630 -0.0578 2 B :px -0.0034 -0.1203 -0.9083 -0.1076 2.4917 0.0034 0.0117 3 B :px 0.0347 0.6483 4.4436 0.5271 -11.0072 -0.0777 0.0065 4 B :px -0.0008 -0.5357 -1.9392 -0.1704 1.1074 -0.4144 -0.0821 5 B :dxz -0.0040 0.0095 0.0039 -0.2831 -0.0255 0.0312 -0.6744 6 B :dxz -0.0095 -0.0573 -0.0077 1.6237 0.1783 -0.2819 4.7476 7 B :dxz -0.0221 0.0431 -0.0082 -1.4958 -0.2098 -0.6540 -1.3063 8 B :fxxx -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008 9 B :fxyy -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008 10 B :fxzz -0.0021 -0.0034 -0.0230 -0.0035 0.0522 0.0065 -0.0070 11 B :fxxx -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257 12 B :fxyy -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257 13 B :fxzz -0.0102 -0.0626 -0.4373 -0.0540 1.1564 -0.0629 0.0778 14 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554 15 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554 16 B :g500 -0.0015 0.0052 0.0012 -0.1348 -0.0134 0.0222 -0.3585 17 F :px -0.9408 0.2006 -0.0217 0.2346 0.0245 -0.4260 -0.2473 18 F :px 0.0069 0.0268 0.0310 -0.0214 0.0418 0.8608 0.1406 19 F :px 0.0069 -0.1312 -0.1473 0.1334 -0.1839 -3.9703 -0.6003 20 F :px -0.0435 0.1072 0.0575 0.2356 0.2524 2.3636 0.5780 22 F :dxz 0.0025 0.0011 -0.0018 0.0020 0.0007 0.0035 -0.0124 23 F :dxz 0.0130 0.0041 -0.0089 0.0022 0.0001 0.0009 -0.0678 24 F :fxxx -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007 25 F :fxyy -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007 26 F :fxzz -0.0007 0.0007 0.0006 -0.0004 0.0013 0.0172 0.0037 27 F :fxxx -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584 28 F :fxyy -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584 29 F :fxzz -0.0031 0.0140 0.0176 -0.0198 0.0163 0.4119 0.0454 Orbital 8 9 10 11 1 B :px -0.0000 0.0920 1.1319 0.0882 2 B :px 0.0000 0.1080 -2.1198 -0.0557 3 B :px 0.0000 -0.4275 10.0430 0.1198 4 B :px 0.0000 -0.1226 -1.2568 -0.1784 5 B :dxz 0.0000 -0.1871 0.0100 0.1772 6 B :dxz -0.0000 1.3065 -0.0130 -1.2249 7 B :dxz -0.0000 -0.6792 0.0867 -0.3930 8 B :fxxx -0.0257 -0.0175 -0.0727 -0.0143 9 B :fxyy 0.0772 -0.0175 -0.0727 -0.0143 10 B :fxzz -0.0000 0.0765 -0.0829 0.0608 11 B :fxxx 0.2173 0.2031 -1.4889 0.0225 12 B :fxyy -0.6519 0.2031 -1.4889 0.0225 13 B :fxzz -0.0000 -0.7016 -1.4049 -0.6054 14 B :g500 0.0007 -0.0967 0.0003 0.0709 15 B :g500 -0.0022 -0.0967 0.0003 0.0709 16 B :g500 0.0000 -0.1004 0.0002 0.1183 17 F :px 0.0000 0.1024 0.0386 0.2470 18 F :px -0.0000 -0.0189 -0.0099 0.6945 19 F :px -0.0000 0.0675 0.0477 -3.0596 20 F :px 0.0000 0.5808 -0.1610 1.2349 22 F :dxz 0.0000 0.0075 0.0069 -0.1329 23 F :dxz 0.0000 0.0802 0.0465 -1.2825 24 F :fxxx -0.0001 0.0010 0.0002 0.0141 25 F :fxyy 0.0003 0.0010 0.0002 0.0141 26 F :fxzz 0.0000 -0.0050 -0.0009 0.0139 27 F :fxxx 0.0009 -0.0143 -0.0045 0.3281 28 F :fxyy -0.0028 -0.0143 -0.0045 0.3281 29 F :fxzz 0.0000 0.0151 -0.0005 0.3270 30 F :g500 -0.0000 0.0018 -0.0007 0.0261 31 F :g500 0.0001 0.0018 -0.0007 0.0261 32 F :g500 -0.0000 0.0005 -0.0007 0.0251 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1053 -0.7429 0.5589 -0.1362 1.3730 -0.0630 -0.0578 2 B :py -0.0034 -0.1203 -0.9083 -0.1076 2.4917 0.0034 0.0117 3 B :py 0.0347 0.6483 4.4436 0.5271 -11.0072 -0.0777 0.0065 4 B :py -0.0008 -0.5357 -1.9392 -0.1704 1.1074 -0.4144 -0.0821 5 B :dyz -0.0040 0.0095 0.0039 -0.2831 -0.0255 0.0312 -0.6744 6 B :dyz -0.0095 -0.0573 -0.0077 1.6237 0.1783 -0.2819 4.7476 7 B :dyz -0.0221 0.0431 -0.0082 -1.4958 -0.2098 -0.6540 -1.3063 8 B :fxxy -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008 9 B :fyyy -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008 10 B :fyzz -0.0021 -0.0034 -0.0230 -0.0035 0.0522 0.0065 -0.0070 11 B :fxxy -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257 12 B :fyyy -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257 13 B :fyzz -0.0102 -0.0626 -0.4373 -0.0540 1.1564 -0.0629 0.0778 14 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554 15 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554 16 B :g500 -0.0015 0.0052 0.0012 -0.1348 -0.0134 0.0222 -0.3585 17 F :py -0.9408 0.2006 -0.0217 0.2346 0.0245 -0.4260 -0.2473 18 F :py 0.0069 0.0268 0.0310 -0.0214 0.0418 0.8608 0.1406 19 F :py 0.0069 -0.1312 -0.1473 0.1334 -0.1839 -3.9703 -0.6003 20 F :py -0.0435 0.1072 0.0575 0.2356 0.2524 2.3636 0.5780 22 F :dyz 0.0025 0.0011 -0.0018 0.0020 0.0007 0.0035 -0.0124 23 F :dyz 0.0130 0.0041 -0.0089 0.0022 0.0001 0.0009 -0.0678 24 F :fxxy -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007 25 F :fyyy -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007 26 F :fyzz -0.0007 0.0007 0.0006 -0.0004 0.0013 0.0172 0.0037 27 F :fxxy -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584 28 F :fyyy -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584 29 F :fyzz -0.0031 0.0140 0.0176 -0.0198 0.0163 0.4119 0.0454 Orbital 8 9 10 11 1 B :py -0.0000 0.0920 1.1319 0.0882 2 B :py 0.0000 0.1080 -2.1198 -0.0557 3 B :py 0.0000 -0.4275 10.0430 0.1198 4 B :py 0.0000 -0.1226 -1.2568 -0.1784 5 B :dyz 0.0000 -0.1871 0.0100 0.1772 6 B :dyz -0.0000 1.3065 -0.0130 -1.2249 7 B :dyz -0.0000 -0.6792 0.0867 -0.3930 8 B :fxxy 0.0772 -0.0175 -0.0727 -0.0143 9 B :fyyy -0.0257 -0.0175 -0.0727 -0.0143 10 B :fyzz 0.0000 0.0765 -0.0829 0.0608 11 B :fxxy -0.6519 0.2031 -1.4889 0.0225 12 B :fyyy 0.2173 0.2031 -1.4889 0.0225 13 B :fyzz -0.0000 -0.7016 -1.4049 -0.6054 14 B :g500 -0.0022 -0.0967 0.0003 0.0709 15 B :g500 0.0007 -0.0967 0.0003 0.0709 16 B :g500 0.0000 -0.1004 0.0002 0.1183 17 F :py 0.0000 0.1024 0.0386 0.2470 18 F :py 0.0000 -0.0189 -0.0099 0.6945 19 F :py -0.0000 0.0675 0.0477 -3.0596 20 F :py 0.0000 0.5808 -0.1610 1.2349 22 F :dyz 0.0000 0.0075 0.0069 -0.1329 23 F :dyz 0.0000 0.0802 0.0465 -1.2825 24 F :fxxy 0.0003 0.0010 0.0002 0.0141 25 F :fyyy -0.0001 0.0010 0.0002 0.0141 26 F :fyzz -0.0000 -0.0050 -0.0009 0.0139 27 F :fxxy -0.0028 -0.0143 -0.0045 0.3281 28 F :fyyy 0.0009 -0.0143 -0.0045 0.3281 29 F :fyzz 0.0000 0.0151 -0.0005 0.3270 30 F :g500 0.0001 0.0018 -0.0007 0.0261 31 F :g500 -0.0000 0.0018 -0.0007 0.0261 32 F :g500 -0.0000 0.0005 -0.0007 0.0251 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2590 0.7024 0.0621 -0.0255 1.6138 0.0000 0.0079 2 B :dxy -1.4772 -4.9215 -0.4422 0.0876 -7.0194 -0.0000 -0.0518 3 B :dxy 1.3211 1.1691 0.0693 -0.1447 0.8555 0.0000 0.0289 4 B :fxyz 0.0005 0.0058 -0.1176 0.0370 0.0129 -0.0000 0.1049 5 B :fxyz 0.0036 -0.0792 0.9881 -0.4583 -0.0216 0.0000 -0.0296 6 B :g500 0.1240 0.3718 0.0330 -0.0169 0.7290 -0.2887 -0.0992 7 B :g500 0.1240 0.3718 0.0330 -0.0169 0.7290 0.2887 -0.0992 8 B :g500 0.1233 0.3741 0.0399 0.0312 0.7308 -0.0000 0.6259 10 F :dxy 0.0019 -0.0031 0.0147 0.0967 0.0032 -0.0000 -0.0217 11 F :dxy 0.0041 -0.0377 0.2150 1.0572 0.0466 -0.0000 -0.1819 12 F :fxyz 0.0000 0.0005 -0.0019 -0.0001 0.0005 -0.0000 0.0253 13 F :fxyz -0.0017 0.0006 0.0025 0.0010 -0.0005 -0.0000 -0.2214 14 F :g500 0.0003 0.0007 -0.0038 -0.0230 -0.0013 -0.0002 0.0001 15 F :g500 0.0003 0.0007 -0.0038 -0.0230 -0.0013 0.0002 0.0001 16 F :g500 0.0005 0.0010 -0.0045 -0.0224 -0.0002 -0.0000 0.0066 Orbital 8 9 10 1 B :dxy 0.0086 -0.0850 0.3386 2 B :dxy -0.0995 0.5409 5.5285 3 B :dxy 0.0219 -0.0578 -0.5094 4 B :fxyz -1.1968 -0.0410 -0.0130 5 B :fxyz 0.5840 0.1538 0.0104 6 B :g500 0.0024 -0.0876 -0.6998 7 B :g500 0.0024 -0.0876 -0.6998 8 B :g500 0.0679 0.1679 -0.6985 9 F :dxy -0.0015 -0.0331 0.0026 10 F :dxy -0.0227 -0.0228 -0.0001 11 F :dxy -0.0873 0.0249 -0.0195 12 F :fxyz 0.0012 -0.0876 0.0001 13 F :fxyz -0.0234 1.0233 -0.0041 14 F :g500 -0.0000 -0.0228 0.0022 15 F :g500 -0.0000 -0.0228 0.0022 16 F :g500 -0.0030 -0.0205 -0.0007 Total CPU time used in SIRIUS : 2.63 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 13:42:41 2020 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2538 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8119 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.4343247468091960 Iter. 1: Coupled cluster CC2 energy : -124.4336743267023166 Iter. 2: Coupled cluster CC2 energy : -124.4408083505026923 Iter. 3: Coupled cluster CC2 energy : -124.4447273449590767 Iter. 4: Coupled cluster CC2 energy : -124.4456951015634019 Iter. 5: Coupled cluster CC2 energy : -124.4459105950056141 Iter. 6: Coupled cluster CC2 energy : -124.4460321578786051 Iter. 7: Coupled cluster CC2 energy : -124.4460702101062850 Iter. 8: Coupled cluster CC2 energy : -124.4460632316411051 Iter. 9: Coupled cluster CC2 energy : -124.4460623542907456 Iter. 10: Coupled cluster CC2 energy : -124.4460615347076384 Iter. 11: Coupled cluster CC2 energy : -124.4460612433305897 Iter. 12: Coupled cluster CC2 energy : -124.4460607357461583 Iter. 13: Coupled cluster CC2 energy : -124.4460605031958096 Iter. 14: Coupled cluster CC2 energy : -124.4460603068355908 Iter. 15: Coupled cluster CC2 energy : -124.4460602468674466 Iter. 16: Coupled cluster CC2 energy : -124.4460602295824714 Iter. 17: Coupled cluster CC2 energy : -124.4460602320168192 CC2 energy converged to within 0.10D-07 is -124.446060232017 Final 2-norm of the CC vector function: 5.17651789D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0673243470 Total MP2 energy: -124.4343247468 Total CC2 energy: -124.4460602320 +--------------------------------------------+ ! 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: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230111813 6.0684429365 2 0.2245286220 6.1097345991 3 0.3333906150 9.0720201180 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.223049050750888 @@ 1 2 -124.221531610026176 @@ 1 3 -124.112669616972667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1160 % Double Excitation Contribution : 9.8840 % ||T1||/||T2|| : 3.0195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.643130 | | 3 3 | 1 1 | 197 | | -0.643036 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.066744 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.066733 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.101327 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.101313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.189859 Printed all double excitations greater than 0.062878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7538 % Double Excitation Contribution : 12.2462 % ||T1||/||T2|| : 2.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.620551 | | 3 3 | 1 1 | 197 | | 0.620504 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.099007 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.167316 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.099000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9043 Printed all single excitations greater than 0.187354 Printed all double excitations greater than 0.069989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6641 % Double Excitation Contribution : 5.3359 % ||T1||/||T2|| : 4.2120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.809935 | | 1 1 | 2 3 | 112 | | -0.384053 | | 1 1 | 3 3 | 113 | | -0.270387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | -0.050713 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.056694 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.056694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.194591 Printed all double excitations greater than 0.046199 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2168899653 5.9018761772 2 0.2217383504 6.0338074458 3 0.2427618494 6.6058859569 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.229170266711236 @@ 1 2 -124.224321881655740 @@ 1 3 -124.203298382567198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2511 % Double Excitation Contribution (+/-): 1.9197 % / 1.8292 % ||T1||/||T2|| : 5.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.662719 | | 3 3 | 1 1 | 197 | | 0.663090 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.078993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.196215 Printed all double excitations greater than 0.038724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0063 % Double Excitation Contribution (+/-): 1.2235 % / 2.7702 % ||T1||/||T2|| : 4.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.663867 | | 3 3 | 1 1 | 197 | | -0.663636 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.087864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1329 % Double Excitation Contribution (+/-): 0.2594 % / 0.6077 % ||T1||/||T2|| : 10.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.582651 | | 1 1 | 2 3 | 112 | | -0.581303 | | 1 1 | 3 3 | 113 | | -0.543774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | -0.006256 | | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.005153 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.006939 | | 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.006647 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | -0.008885 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.009141 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.010296 | | 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | -0.004245 | | 1 1 1 1 | 8 1 3 2 | 118 56 | (-) 6959 | -0.004055 | | 1 1 1 1 | 15 1 3 2 | 125 56 | (-) 7806 | -0.005212 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.010144 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.007193 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.004059 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.006597 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.005249 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.012405 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | 0.005063 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005056 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.003998 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.004353 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.004045 | | 1 1 1 1 | 8 3 3 2 | 118 58 | (+) 6961 | 0.004078 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005827 | | 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | -0.004787 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.004208 | | 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | 0.003730 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.010691 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.006815 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.003840 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | -0.004296 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.004613 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.006002 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.004575 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.003836 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.005555 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.007896 | | 1 1 1 1 | 15 3 3 3 | 125 113 | (-) 7863 | -0.004024 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.013894 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.014845 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | 0.006067 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.006870 | | 2 1 2 1 | 5 1 1 2 | 170 56 | (+) 14421 | -0.006506 | | 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | -0.007002 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.012899 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.014754 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.003737 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.005895 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.006646 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.006281 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.006852 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.010827 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.010835 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | -0.004631 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | -0.005316 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | 0.004870 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005143 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.003803 | | 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | 0.004018 | | 2 1 2 1 | 1 15 1 3 | 166 125 | (+) 13820 | -0.003739 | | 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | -0.004306 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.013893 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.014846 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | 0.006068 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.006870 | | 3 1 3 1 | 5 1 1 2 | 201 56 | (+) 20156 | -0.006506 | | 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | -0.007002 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.012899 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.014755 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.003737 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.005895 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.006646 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.006281 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.006852 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.010825 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.010837 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | -0.004631 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | -0.005316 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | 0.004870 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005143 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.003803 | | 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | 0.004018 | | 3 1 3 1 | 1 15 1 3 | 197 125 | (+) 19431 | -0.003739 | | 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | -0.004306 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.006541 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.006143 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.004424 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.004471 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.003859 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.007854 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.005148 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.006541 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.006143 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.004423 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.004471 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.003859 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.007854 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.005148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.003725 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1989817791 5.4145696428 2 0.3323709965 9.0442748872 3 0.3701811496 10.0731414890 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.247078452883599 @@ 2 2 -124.113689235473814 @@ 2 3 -124.075879082419704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0954 % Double Excitation Contribution : 5.9046 % ||T1||/||T2|| : 3.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.237050 | | 2 1 | 1 3 | 63 | | 0.894009 | | 2 1 | 2 3 | 64 | | -0.252375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.054189 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.065265 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.070144 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.074146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194006 Printed all double excitations greater than 0.048599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1255 % Double Excitation Contribution : 8.8745 % ||T1||/||T2|| : 3.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.597763 | | 1 2 | 2 1 | 95 | | 0.611425 | | 1 2 | 3 1 | 96 | | 0.367841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.084038 | | 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.069690 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.081395 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.068963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.190919 Printed all double excitations greater than 0.059580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2930 % Double Excitation Contribution : 7.7070 % ||T1||/||T2|| : 3.4605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.860949 | | 2 1 | 2 2 | 33 | | -0.227252 | | 2 1 | 1 3 | 63 | | 0.292609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.060177 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.058785 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.073322 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.066083 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.079378 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.064701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.192139 Printed all double excitations greater than 0.055523 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1097411323 2.9862081142 2 0.3054764877 8.3124380747 3 0.3207146084 8.7270884306 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.336319099731725 @@ 2 2 -124.140583744286602 @@ 2 3 -124.125345623630210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3974 % Double Excitation Contribution (+/-): 0.1467 % / 0.4560 % ||T1||/||T2|| : 12.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.916189 | | 2 1 | 2 3 | 64 | | -0.351427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.015610 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.018361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0697 % Double Excitation Contribution (+/-): 0.7896 % / 2.1408 % ||T1||/||T2|| : 5.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.241563 | | 1 2 | 2 1 | 95 | | 0.212231 | | 2 1 | 1 2 | 32 | | 0.846490 | | 2 1 | 2 2 | 33 | | -0.282625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.038245 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039452 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.036440 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.040107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0937 % Double Excitation Contribution (+/-): 0.7593 % / 2.1470 % ||T1||/||T2|| : 5.7800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.582301 | | 1 2 | 2 1 | 95 | | -0.591037 | | 1 2 | 3 1 | 96 | | -0.379423 | | 2 1 | 1 2 | 32 | | 0.314635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.037059 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.037957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034096 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1989817791 5.4145696428 2 0.3323709965 9.0442748872 3 0.3701811496 10.0731414890 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.247078452883613 @@ 3 2 -124.113689235473828 @@ 3 3 -124.075879082419718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0954 % Double Excitation Contribution : 5.9046 % ||T1||/||T2|| : 3.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.237050 | | 3 1 | 1 3 | 63 | | 0.894009 | | 3 1 | 2 3 | 64 | | -0.252375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.054189 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.074146 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.070144 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.065265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194006 Printed all double excitations greater than 0.048599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1255 % Double Excitation Contribution : 8.8745 % ||T1||/||T2|| : 3.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.597763 | | 1 3 | 2 1 | 111 | | 0.611425 | | 1 3 | 3 1 | 112 | | 0.367841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.081395 | | 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.069690 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.084038 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.068963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.190919 Printed all double excitations greater than 0.059580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2930 % Double Excitation Contribution : 7.7070 % ||T1||/||T2|| : 3.4605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.860949 | | 3 1 | 2 2 | 33 | | -0.227252 | | 3 1 | 1 3 | 63 | | 0.292609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.064701 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.058785 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.073322 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.079378 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.060177 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.066083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.192139 Printed all double excitations greater than 0.055523 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1097411323 2.9862081142 2 0.3054764877 8.3124380747 3 0.3207146084 8.7270884306 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.336319099731739 @@ 3 2 -124.140583744286602 @@ 3 3 -124.125345623630238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3974 % Double Excitation Contribution (+/-): 0.1467 % / 0.4560 % ||T1||/||T2|| : 12.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.916189 | | 3 1 | 2 3 | 64 | | -0.351427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.015610 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.018361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0697 % Double Excitation Contribution (+/-): 0.7896 % / 2.1408 % ||T1||/||T2|| : 5.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.241563 | | 1 3 | 2 1 | 111 | | 0.212231 | | 3 1 | 1 2 | 32 | | 0.846490 | | 3 1 | 2 2 | 33 | | -0.282625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.040107 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.036440 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.039452 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.038245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0937 % Double Excitation Contribution (+/-): 0.7593 % / 2.1470 % ||T1||/||T2|| : 5.7800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.582301 | | 1 3 | 2 1 | 111 | | -0.591037 | | 1 3 | 3 1 | 112 | | -0.379423 | | 3 1 | 1 2 | 32 | | 0.314635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.037957 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.037059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034096 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230112316 6.0684443069 2 0.2248037609 6.1172215106 3 0.4617217518 12.5640879873 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.223049000392351 @@ 4 2 -124.221256471084644 @@ 4 3 -123.984338480180156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2474 % Double Excitation Contribution : 11.7526 % ||T1||/||T2|| : 2.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.636335 | | 3 2 | 1 1 | 49 | | 0.636425 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.104031 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096497 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.096510 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.104019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.187880 Printed all double excitations greater than 0.068564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9144 % Double Excitation Contribution : 11.0856 % ||T1||/||T2|| : 2.8321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.638979 | | 3 2 | 1 1 | 49 | | 0.639002 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.092911 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.092908 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.092911 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.092908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.188589 Printed all double excitations greater than 0.066590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8374 % Double Excitation Contribution : 11.1626 % ||T1||/||T2|| : 2.8211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.633351 | | 3 2 | 2 1 | 50 | | 0.633506 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.099253 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.089389 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.089369 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.099231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9155 Printed all single excitations greater than 0.188507 Printed all double excitations greater than 0.066821 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217402691 6.0338596564 2 0.2245403706 6.1100542941 3 0.4623345601 12.5807633471 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.224319962949806 @@ 4 2 -124.221519861450275 @@ 4 3 -123.983725671965246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0064 % Double Excitation Contribution (+/-): 1.2234 % / 2.7701 % ||T1||/||T2|| : 4.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.663733 | | 3 2 | 1 1 | 49 | | 0.663768 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045898 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.041962 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.041964 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7520 % Double Excitation Contribution (+/-): 1.2478 % / 3.0002 % ||T1||/||T2|| : 4.7477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.663322 | | 3 2 | 1 1 | 49 | | 0.663374 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.052130 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.044270 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.044273 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.052127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5587 % Double Excitation Contribution (+/-): 1.5062 % / 2.9351 % ||T1||/||T2|| : 4.6385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.658219 | | 3 2 | 2 1 | 50 | | 0.658199 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.051207 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.046085 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.046085 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.051207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042149 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4460602320168192 Iter. 1: Coupled cluster CCSD energy : -124.4264812699457821 Iter. 2: Coupled cluster CCSD energy : -124.4357682715221642 Iter. 3: Coupled cluster CCSD energy : -124.4430154595725639 Iter. 4: Coupled cluster CCSD energy : -124.4422549285267223 Iter. 5: Coupled cluster CCSD energy : -124.4424034732526536 Iter. 6: Coupled cluster CCSD energy : -124.4422607500702043 Iter. 7: Coupled cluster CCSD energy : -124.4421980318949466 Iter. 8: Coupled cluster CCSD energy : -124.4421928495797687 Iter. 9: Coupled cluster CCSD energy : -124.4421969851013614 Iter. 10: Coupled cluster CCSD energy : -124.4421942775374532 Iter. 11: Coupled cluster CCSD energy : -124.4421947973132347 Iter. 12: Coupled cluster CCSD energy : -124.4421946161849490 Iter. 13: Coupled cluster CCSD energy : -124.4421946800534897 Iter. 14: Coupled cluster CCSD energy : -124.4421944676420111 Iter. 15: Coupled cluster CCSD energy : -124.4421944443424479 Iter. 16: Coupled cluster CCSD energy : -124.4421944845752819 Iter. 17: Coupled cluster CCSD energy : -124.4421944830498887 CCSD energy converged to within 0.10D-07 is -124.442194483050 Final 2-norm of the CC vector function: 9.33150382D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0673243470 Total RSTAR energy: -124.4460602320 Total CCSD energy: -124.4421944830 +--------------------------------------------+ ! 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: 59270 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 0.2608110490 7.0970296609 2 0.2777333578 7.5575091068 3 0.3479578620 9.4684150731 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.181383434036249 @@ 1 2 -124.164461125258484 @@ 1 3 -124.094236621001940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9883 % Double Excitation Contribution : 8.0117 % ||T1||/||T2|| : 3.3885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.650893 | | 3 3 | 1 1 | 197 | | -0.650893 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.067568 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.067568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.191821 Printed all double excitations greater than 0.056610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3813 % Double Excitation Contribution : 7.6187 % ||T1||/||T2|| : 3.4822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.278757 | | 1 1 | 2 3 | 112 | | 0.212056 | | 1 1 | 3 3 | 113 | | 0.215092 | | 2 2 | 1 1 | 166 | | 0.580860 | | 3 3 | 1 1 | 197 | | 0.580860 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.075514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.192230 Printed all double excitations greater than 0.055204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6886 % Double Excitation Contribution : 8.3114 % ||T1||/||T2|| : 3.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.759034 | | 1 1 | 2 3 | 112 | | -0.272316 | | 1 1 | 3 3 | 113 | | -0.218925 | | 2 2 | 1 1 | 166 | | 0.289058 | | 3 3 | 1 1 | 197 | | 0.289058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.062765 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.067614 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.069068 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.069068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057659 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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 0.2450369713 6.6677951714 2 0.2495914952 6.7917300702 3 0.2568033989 6.9879759545 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.197157511760494 @@ 1 2 -124.192602987894446 @@ 1 3 -124.185391084128355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7702 % Double Excitation Contribution (+/-): 0.3111 % / 0.9187 % ||T1||/||T2|| : 8.9618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.552610 | | 1 1 | 2 3 | 112 | | -0.536958 | | 1 1 | 3 3 | 113 | | -0.526946 | | 2 2 | 1 1 | 166 | | 0.201989 | | 3 3 | 1 1 | 197 | | 0.201989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | -0.005346 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005860 | | 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.007021 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | -0.011316 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.010312 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.011700 | | 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | -0.004696 | | 1 1 1 1 | 15 1 3 2 | 125 56 | (-) 7806 | -0.004795 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.009156 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.006512 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.005281 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.010001 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.016134 | | 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.004889 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | 0.005539 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.004970 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.007849 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.005558 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005271 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (+) 6728 | 0.004770 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.005527 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005628 | | 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | -0.004794 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.005745 | | 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | 0.004851 | | 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | 0.004715 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.011403 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.004678 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.008862 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.004654 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | -0.006103 | | 1 1 1 1 | 13 1 3 3 | 123 111 | (-) 7614 | -0.005177 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.004964 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.006158 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.007289 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006141 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.005623 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.008061 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.005358 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.010421 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.012980 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.008587 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | 0.005867 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.004991 | | 2 1 2 1 | 5 1 1 2 | 170 56 | (+) 14421 | -0.004787 | | 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | -0.005971 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.008672 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.011718 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.004839 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.004792 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.005446 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.014070 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.006261 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | -0.006159 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | 0.004648 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005791 | | 2 1 2 1 | 1 8 1 2 | 166 63 | (+) 13758 | -0.005518 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.005547 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.007250 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.006109 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | -0.010243 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.005823 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.010675 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.011100 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (+) 13974 | -0.005237 | | 2 1 2 1 | 1 6 1 3 | 166 116 | (-) 13811 | -0.004977 | | 2 1 2 1 | 1 8 1 3 | 166 118 | (-) 13813 | -0.004822 | | 2 1 2 1 | 1 13 1 3 | 166 123 | (-) 13818 | 0.005068 | | 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | -0.004883 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.012980 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.008587 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | 0.005867 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.004991 | | 3 1 3 1 | 5 1 1 2 | 201 56 | (+) 20156 | -0.004787 | | 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | -0.005971 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.008672 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.011718 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.004839 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.004792 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.005446 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.014070 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.006261 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | -0.006159 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | 0.004648 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005791 | | 3 1 3 1 | 1 8 1 2 | 197 63 | (+) 19369 | -0.005518 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.005547 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.007250 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.006109 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | -0.010243 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.005823 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.010675 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.011100 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (+) 19616 | -0.005237 | | 3 1 3 1 | 1 6 1 3 | 197 116 | (-) 19422 | -0.004977 | | 3 1 3 1 | 1 8 1 3 | 197 118 | (-) 19424 | -0.004822 | | 3 1 3 1 | 1 13 1 3 | 197 123 | (-) 19429 | 0.005068 | | 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | -0.004883 | | 2 2 2 2 | 5 1 1 1 | 170 166 | (-) 14531 | 0.005862 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.011976 | | 3 3 3 3 | 5 1 1 1 | 201 197 | (-) 20297 | 0.005862 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.011003 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.005809 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.010845 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.007729 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.007365 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006243 | | 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005090 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | -0.005913 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005808 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.011591 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006809 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.005600 | | 1 2 2 1 | 1 1 1 2 | 94 32 | (-) 30281 | -0.004585 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.007674 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | 0.006896 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.006962 | | 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | 0.005476 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.004556 | | 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | -0.005476 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.011003 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.005809 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.010845 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.007729 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.007365 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006243 | | 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005090 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | -0.005913 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005808 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.011591 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006809 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.005600 | | 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | -0.005476 | | 1 3 3 1 | 1 1 1 2 | 110 32 | (-) 45435 | -0.004585 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.007674 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | 0.006896 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.006962 | | 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | -0.005476 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.004556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.004436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7784 % Double Excitation Contribution (+/-): 0.8097 % / 1.4119 % ||T1||/||T2|| : 6.6342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.295529 | | 1 1 | 2 3 | 112 | | 0.284544 | | 1 1 | 3 3 | 113 | | 0.272398 | | 2 2 | 1 1 | 166 | | 0.578170 | | 3 3 | 1 1 | 197 | | 0.578170 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.029994 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.029994 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.032969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2300 % Double Excitation Contribution (+/-): 0.8119 % / 1.9581 % ||T1||/||T2|| : 5.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.668269 | | 3 3 | 1 1 | 197 | | -0.668270 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.033677 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.035370 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.033677 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.035370 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2060682409 5.6074020756 2 0.3399808744 9.2513501961 3 0.3765727159 10.2470648553 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.236126242186600 @@ 2 2 -124.102213608696147 @@ 2 3 -124.065621767151640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2230 % Double Excitation Contribution : 6.7770 % ||T1||/||T2|| : 3.7089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.197872 | | 2 1 | 1 3 | 63 | | 0.896371 | | 2 1 | 2 3 | 64 | | -0.258521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | -0.052891 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.052242 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.056943 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.087226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.193104 Printed all double excitations greater than 0.052065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2388 % Double Excitation Contribution : 8.7612 % ||T1||/||T2|| : 3.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.590839 | | 1 2 | 2 1 | 95 | | 0.561497 | | 1 2 | 3 1 | 96 | | 0.437183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | -0.066259 | | 2 1 1 1 | 29 23 1 3 | 29 133 | 21677 | 0.061549 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.191038 Printed all double excitations greater than 0.059199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6733 % Double Excitation Contribution : 12.3267 % ||T1||/||T2|| : 2.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.850643 | | 2 1 | 2 2 | 33 | | -0.219424 | | 2 1 | 1 3 | 63 | | 0.221234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094477 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.129109 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.153406 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076964 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.087221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.187268 Printed all double excitations greater than 0.070219 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1181259265 3.2143699712 2 0.3147167346 8.5638779837 3 0.3278026473 8.9199637798 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.324068556547132 @@ 2 2 -124.127477748404345 @@ 2 3 -124.114391835785398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3081 % Double Excitation Contribution (+/-): 0.1029 % / 0.5890 % ||T1||/||T2|| : 11.9805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.914596 | | 2 1 | 2 3 | 64 | | -0.351048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.018824 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018366 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2287 % Double Excitation Contribution (+/-): 0.4498 % / 2.3215 % ||T1||/||T2|| : 5.9232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.338666 | | 1 2 | 2 1 | 95 | | 0.301726 | | 1 2 | 3 1 | 96 | | 0.273164 | | 2 1 | 1 2 | 32 | | 0.760872 | | 2 1 | 2 2 | 33 | | -0.255079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.036556 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.046762 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.044586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197209 Printed all double excitations greater than 0.033294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4054 % Double Excitation Contribution (+/-): 0.4039 % / 2.1907 % ||T1||/||T2|| : 6.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.527232 | | 1 2 | 2 1 | 95 | | -0.506383 | | 1 2 | 3 1 | 96 | | -0.400896 | | 2 1 | 1 2 | 32 | | 0.466172 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.033380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032216 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2060682409 5.6074020756 2 0.3399808744 9.2513501961 3 0.3765727159 10.2470648553 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.236126242186586 @@ 3 2 -124.102213608696147 @@ 3 3 -124.065621767151640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2230 % Double Excitation Contribution : 6.7770 % ||T1||/||T2|| : 3.7089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.197872 | | 3 1 | 1 3 | 63 | | 0.896371 | | 3 1 | 2 3 | 64 | | -0.258521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | -0.052891 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.052242 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.056943 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.087226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.193104 Printed all double excitations greater than 0.052065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2388 % Double Excitation Contribution : 8.7612 % ||T1||/||T2|| : 3.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.590839 | | 1 3 | 2 1 | 111 | | 0.561497 | | 1 3 | 3 1 | 112 | | 0.437183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | -0.066259 | | 3 1 1 1 | 22 45 2 3 | 53 155 | 25309 | 0.061549 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.072578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.191038 Printed all double excitations greater than 0.059199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6733 % Double Excitation Contribution : 12.3267 % ||T1||/||T2|| : 2.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.850643 | | 3 1 | 2 2 | 33 | | -0.219424 | | 3 1 | 1 3 | 63 | | 0.221234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094477 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.129109 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.153406 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.087221 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.187268 Printed all double excitations greater than 0.070219 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1181259265 3.2143699712 2 0.3147167346 8.5638779837 3 0.3278026473 8.9199637798 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.324068556547132 @@ 3 2 -124.127477748404345 @@ 3 3 -124.114391835785398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3081 % Double Excitation Contribution (+/-): 0.1029 % / 0.5890 % ||T1||/||T2|| : 11.9805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.914596 | | 3 1 | 2 3 | 64 | | -0.351048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.018824 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018366 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2287 % Double Excitation Contribution (+/-): 0.4498 % / 2.3215 % ||T1||/||T2|| : 5.9232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.338666 | | 1 3 | 2 1 | 111 | | 0.301726 | | 1 3 | 3 1 | 112 | | 0.273164 | | 3 1 | 1 2 | 32 | | 0.760872 | | 3 1 | 2 2 | 33 | | -0.255079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.036556 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.046762 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.044586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197209 Printed all double excitations greater than 0.033294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4054 % Double Excitation Contribution (+/-): 0.4039 % / 2.1907 % ||T1||/||T2|| : 6.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.527232 | | 1 3 | 2 1 | 111 | | -0.506383 | | 1 3 | 3 1 | 112 | | -0.400896 | | 3 1 | 1 2 | 32 | | 0.466172 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.033380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032216 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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 0.2608117405 7.0970484761 2 0.2629458803 7.1551213744 3 0.4135424275 11.2530618823 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.181382742591126 @@ 4 2 -124.179248602782479 @@ 4 3 -124.028652055531765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2238 % Double Excitation Contribution : 8.7762 % ||T1||/||T2|| : 3.2240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.648170 | | 3 2 | 1 1 | 49 | | 0.648170 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.067271 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.067271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.191022 Printed all double excitations greater than 0.059249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3037 % Double Excitation Contribution : 7.6963 % ||T1||/||T2|| : 3.4631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.652182 | | 3 2 | 1 1 | 49 | | 0.652182 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.067991 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.067991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.192150 Printed all double excitations greater than 0.055484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8225 % Double Excitation Contribution : 87.1775 % ||T1||/||T2|| : 0.3835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | -0.323226 | | 4 1 | 2 3 | 34 | | 0.107806 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.782028 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.272522 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.272522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.071617 Printed all double excitations greater than 0.186738 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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 0.2568023195 6.9879465825 2 0.2606356821 7.0922576848 3 0.3938054776 10.7159921544 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.185392163528562 @@ 4 2 -124.181558800938177 @@ 4 3 -124.048389005470014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2300 % Double Excitation Contribution (+/-): 0.8119 % / 1.9582 % ||T1||/||T2|| : 5.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.668273 | | 3 2 | 1 1 | 49 | | 0.668273 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.033676 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.035372 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.033676 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.035372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8557 % Double Excitation Contribution (+/-): 0.8190 % / 2.3252 % ||T1||/||T2|| : 5.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.667983 | | 3 2 | 1 1 | 49 | | 0.667983 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.020144 | | 3 2 1 1 | 2 1 3 2 | 64 32 | (-) 5148 | 0.007934 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.020144 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.033592 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.013533 | | 3 2 1 1 | 1 2 2 3 | 32 64 | (-) 10364 | 0.007934 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.013533 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | 0.008748 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.008625 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011368 | | 4 2 2 1 | 10 1 1 3 | 103 63 | (-) 10271 | -0.007848 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.011368 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007848 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.011368 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007848 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.008748 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.008625 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.011368 | | 3 1 1 2 | 1 26 3 1 | 63 119 | (-) 19415 | 0.007848 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.020599 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.019570 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.025144 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.027455 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.033661 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.035411 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.007566 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008011 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.011513 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.010659 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013829 | | 4 1 1 1 | 3 46 2 2 | 19 101 | (-) 37915 | 0.009482 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (+) 38131 | -0.010251 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.012150 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.009461 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.008972 | | 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.008374 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.020599 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.019570 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.025144 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.027455 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.033661 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.035411 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007566 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.008011 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.011513 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.010659 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.013829 | | 4 1 1 1 | 16 55 1 3 | 16 165 | (-) 44952 | -0.009482 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | 0.007566 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.008607 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.013536 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.012874 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.018890 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.010854 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.013893 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029487 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.018175 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.020498 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010238 | | 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | -0.009439 | | 3 1 2 1 | 21 47 1 2 | 69 102 | (-) 38075 | 0.007250 | | 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | -0.007715 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.007535 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.008607 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.013536 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.012874 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.018890 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.010854 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.013893 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.021649 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014525 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.014820 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008176 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007566 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.021649 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.010565 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014525 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.012048 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.014820 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008176 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.029487 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.018175 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.020498 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010238 | | 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | 0.009439 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (+) 45168 | 0.010251 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.012150 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.009461 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.008972 | | 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | -0.008374 | | 3 2 2 2 | 18 1 1 1 | 66 166 | (-) 45112 | -0.007250 | | 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | 0.007715 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.010565 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.007535 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.012048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.007093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9703 % Double Excitation Contribution (+/-): 3.9014 % / 91.1283 % ||T1||/||T2|| : 0.2287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.153169 | | 3 2 | 1 1 | 49 | | 0.153169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.801618 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.296871 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.296871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.044588 Printed all double excitations greater than 0.194966 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4421944830498887 Iter. 1: Coupled cluster CC3 energy : -124.4610263937742189 Iter. 2: Coupled cluster CC3 energy : -124.4598733929569647 Iter. 3: Coupled cluster CC3 energy : -124.4610499642063957 Iter. 4: Coupled cluster CC3 energy : -124.4617117375189252 Iter. 5: Coupled cluster CC3 energy : -124.4617079232000521 Iter. 6: Coupled cluster CC3 energy : -124.4616457068827771 Iter. 7: Coupled cluster CC3 energy : -124.4616654816290975 Iter. 8: Coupled cluster CC3 energy : -124.4616638062825160 Iter. 9: Coupled cluster CC3 energy : -124.4616636403097232 Iter. 10: Coupled cluster CC3 energy : -124.4616642620868561 Iter. 11: Coupled cluster CC3 energy : -124.4616643684876607 Iter. 12: Coupled cluster CC3 energy : -124.4616643790716779 Iter. 13: Coupled cluster CC3 energy : -124.4616643835303478 CC3 energy converged to within 0.10D-07 is -124.461664383530 Final 2-norm of the CC vector function: 5.29813500D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0673243470 Total RSTAR energy: -124.4421944830 Total CC3 energy: -124.4616643835 +--------------------------------------------+ ! 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: 59270 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= 0.347958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2357050591 6.4138609220 2 0.2417468968 6.5782676917 3 0.3378000620 9.1920072726 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.225959324480115 @@ 1 2 -124.219917486681425 @@ 1 3 -124.123864321555118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6209 % Double Excitation Contribution : 16.3791 % ||T1||/||T2|| : 2.2595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.616310 | | 3 3 | 1 1 | 197 | | -0.616310 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | 0.086277 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.103280 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.086277 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.103280 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.115694 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.115694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.182889 Printed all double excitations greater than 0.080942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8904 % Double Excitation Contribution : 20.1096 % ||T1||/||T2|| : 1.9932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.182337 | | 1 1 | 2 3 | 112 | | 0.188568 | | 2 2 | 1 1 | 166 | | 0.554862 | | 3 3 | 1 1 | 197 | | 0.554862 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.092082 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.092082 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.114601 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.214342 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.114601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8796 Printed all single excitations greater than 0.178763 Printed all double excitations greater than 0.089687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2578 % Double Excitation Contribution : 11.7422 % ||T1||/||T2|| : 2.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.811087 | | 1 1 | 2 3 | 112 | | -0.284236 | | 1 1 | 3 3 | 113 | | -0.252961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069610 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.077888 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.084672 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.077888 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.084672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9132 Printed all single excitations greater than 0.187891 Printed all double excitations greater than 0.068534 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= 0.337800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235911 6.419478 2 0.242130 6.588685 3 0.337879 9.194163 Converged root to diff. -0.000079 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.123785114019071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6995 % Double Excitation Contribution : 16.3005 % ||T1||/||T2|| : 2.2660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.616627 | | 3 3 | 1 1 | 197 | | -0.616627 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | 0.086044 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.103044 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.086044 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.103044 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.115125 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.115125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9072 Printed all single excitations greater than 0.182975 Printed all double excitations greater than 0.080748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0535 % Double Excitation Contribution : 19.9465 % ||T1||/||T2|| : 2.0033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.182854 | | 1 1 | 2 3 | 112 | | 0.188640 | | 2 2 | 1 1 | 166 | | 0.555467 | | 3 3 | 1 1 | 197 | | 0.555467 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.091802 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.091802 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.113942 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.212749 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.113942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8799 Printed all single excitations greater than 0.178945 Printed all double excitations greater than 0.089323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2831 % Double Excitation Contribution : 11.7169 % ||T1||/||T2|| : 2.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.810919 | | 1 1 | 2 3 | 112 | | -0.284051 | | 1 1 | 3 3 | 113 | | -0.252771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069619 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.077749 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.084597 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.077749 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.084597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.187918 Printed all double excitations greater than 0.068460 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= 0.242130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237759 6.469763 2 0.245366 6.676749 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= 0.245366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237702 6.468213 2 0.245269 6.674110 Converged root to diff. 0.000097 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.216395342281075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3751 % Double Excitation Contribution : 15.6249 % ||T1||/||T2|| : 2.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.619382 | | 3 3 | 1 1 | 197 | | -0.619382 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | 0.083747 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.100883 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.083747 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.100883 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.110504 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.110504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.183712 Printed all double excitations greater than 0.079057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3784 % Double Excitation Contribution : 18.6216 % ||T1||/||T2|| : 2.0905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.187229 | | 1 1 | 2 3 | 112 | | 0.189176 | | 2 2 | 1 1 | 166 | | 0.560248 | | 3 3 | 1 1 | 197 | | 0.560248 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.089253 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.089253 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.108442 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.199819 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.108442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8820 Printed all single excitations greater than 0.180420 Printed all double excitations greater than 0.086305 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237834 6.471783 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237833 6.471757 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.223831666146495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4234 % Double Excitation Contribution : 15.5766 % ||T1||/||T2|| : 2.3281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.619568 | | 3 3 | 1 1 | 197 | | -0.619568 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | 0.083622 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.100735 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.083622 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.100735 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.110142 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.110142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.183764 Printed all double excitations greater than 0.078934 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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= 0.256803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2310984168 6.2885078095 2 0.2364322674 6.4336492677 3 0.2434364787 6.6242435514 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.230565966743583 @@ 1 2 -124.225232116136013 @@ 1 3 -124.218227904875079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8380 % Double Excitation Contribution (+/-): 3.1454 % / 3.0166 % ||T1||/||T2|| : 3.9024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.648924 | | 3 3 | 1 1 | 197 | | 0.648924 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.052537 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051796 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.052537 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.051796 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.097810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.193740 Printed all double excitations greater than 0.049647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5213 % Double Excitation Contribution (+/-): 1.8839 % / 4.5948 % ||T1||/||T2|| : 3.7994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.651651 | | 3 3 | 1 1 | 197 | | -0.651651 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.051937 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.053662 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.051937 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.053662 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.105859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.193413 Printed all double excitations greater than 0.050907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3972 % Double Excitation Contribution (+/-): 0.3321 % / 1.2707 % ||T1||/||T2|| : 7.8353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.586624 | | 1 1 | 2 3 | 112 | | -0.567291 | | 1 1 | 3 3 | 113 | | -0.544080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | -0.005793 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.006489 | | 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.009067 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | -0.012903 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.012077 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.013928 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.011260 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.007136 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.007236 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.011653 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.018419 | | 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.005260 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | 0.006061 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005337 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.008967 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006219 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005264 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.006021 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005925 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.006755 | | 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | 0.005645 | | 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | 0.005094 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.013822 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.005586 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.010148 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.005137 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | -0.006791 | | 1 1 1 1 | 13 1 3 3 | 123 111 | (-) 7614 | -0.005622 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.005680 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.007319 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.008241 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006823 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.006238 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009645 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.006245 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.011528 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.015624 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.021733 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.006978 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | 0.006308 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.007882 | | 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | -0.006230 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.015139 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.019145 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005980 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.005740 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.007012 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.005731 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.013201 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.019165 | | 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005123 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | -0.005833 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | -0.007391 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005717 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | -0.005986 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.015624 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.021733 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.006978 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | 0.006308 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.007882 | | 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | -0.006230 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.015139 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.019145 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005980 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.005740 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.007012 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.005731 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.013201 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.019165 | | 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005123 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | -0.005833 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | -0.007391 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005717 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | -0.005986 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.005310 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.020400 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.009898 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.012668 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.008503 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.011071 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | -0.005551 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.007041 | | 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005483 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | -0.007074 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.006377 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.012600 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007069 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.006102 | | 1 2 2 1 | 1 1 1 2 | 94 32 | (-) 30281 | -0.005762 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | 0.005968 | | 1 2 2 1 | 3 1 1 2 | 96 32 | (-) 30470 | 0.005137 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.009443 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | 0.011113 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.007808 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005289 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005299 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.020400 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.009898 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.012668 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.008503 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.011071 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | -0.005551 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.007041 | | 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005483 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | -0.007074 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.006377 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.012600 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007069 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.006102 | | 1 3 3 1 | 1 1 1 2 | 110 32 | (-) 45435 | -0.005762 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | 0.005968 | | 1 3 3 1 | 3 1 1 2 | 112 32 | (-) 45656 | 0.005137 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.009443 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | 0.011113 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.007808 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005289 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.005064 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= 0.243436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231257 6.292834 2 0.236625 6.438894 3 0.243494 6.625803 Converged root to diff. -0.000057 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.218170610358925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8835 % Double Excitation Contribution (+/-): 3.1139 % / 3.0026 % ||T1||/||T2|| : 3.9178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.649038 | | 3 3 | 1 1 | 197 | | 0.649038 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.052381 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051649 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.052381 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.051649 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.096973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.193787 Printed all double excitations greater than 0.049463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5678 % Double Excitation Contribution (+/-): 1.8710 % / 4.5612 % ||T1||/||T2|| : 3.8140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.651848 | | 3 3 | 1 1 | 197 | | -0.651848 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.051757 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.053528 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.051757 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.053528 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.105070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.193461 Printed all double excitations greater than 0.050724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3999 % Double Excitation Contribution (+/-): 0.3313 % / 1.2688 % ||T1||/||T2|| : 7.8420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.586598 | | 1 1 | 2 3 | 112 | | -0.567261 | | 1 1 | 3 3 | 113 | | -0.544058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | -0.005786 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.006484 | | 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.009059 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | -0.012900 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.012065 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.013918 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.011245 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.007130 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.007225 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.011644 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.018405 | | 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.005259 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | 0.006058 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005333 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.008965 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006219 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005263 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.006016 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005924 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.006750 | | 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | 0.005644 | | 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | 0.005092 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.013817 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.005593 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.010145 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.005133 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | -0.006790 | | 1 1 1 1 | 13 1 3 3 | 123 111 | (-) 7614 | -0.005620 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.005679 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.007317 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.008238 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006822 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.006236 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009643 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.006241 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.011525 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.015565 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.021700 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.006975 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | 0.006298 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.007876 | | 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | -0.006225 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.015097 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.019096 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005966 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.005731 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.007005 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.005725 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.013154 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.019158 | | 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005125 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | -0.005825 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | -0.007390 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005715 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | -0.006027 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.015565 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.021700 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.006975 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | 0.006298 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.007876 | | 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | -0.006225 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.015097 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.019096 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005966 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.005731 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.007005 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.005725 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.013154 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.019158 | | 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005125 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | -0.005825 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | -0.007390 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005715 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | -0.006027 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.005370 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.020381 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.009894 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.012665 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.008504 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.011063 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | -0.005550 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.007039 | | 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005483 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | -0.007066 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.006374 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.012594 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007066 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.006100 | | 1 2 2 1 | 1 1 1 2 | 94 32 | (-) 30281 | -0.005754 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | 0.005963 | | 1 2 2 1 | 3 1 1 2 | 96 32 | (-) 30470 | 0.005130 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.009422 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | 0.011099 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.007789 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005279 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005296 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.020381 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.009894 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.012665 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.008504 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.011063 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | -0.005550 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.007039 | | 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005483 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | -0.007066 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.006374 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.012594 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007066 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.006100 | | 1 3 3 1 | 1 1 1 2 | 110 32 | (-) 45435 | -0.005754 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | 0.005963 | | 1 3 3 1 | 3 1 1 2 | 112 32 | (-) 45656 | 0.005130 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.009422 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | 0.011099 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.007789 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005279 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.005060 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= 0.236625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231343 6.295171 2 0.236727 6.441661 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= 0.236727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231344 6.295203 2 0.236728 6.441692 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.224936564521229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9060 % Double Excitation Contribution (+/-): 3.0988 % / 2.9952 % ||T1||/||T2|| : 3.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.649127 | | 3 3 | 1 1 | 197 | | 0.649127 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.052301 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051570 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.052301 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.051570 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.096585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.193810 Printed all double excitations greater than 0.049372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5910 % Double Excitation Contribution (+/-): 1.8647 % / 4.5443 % ||T1||/||T2|| : 3.8214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.651944 | | 3 3 | 1 1 | 197 | | -0.651944 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.051672 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.053454 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.051672 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.053454 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.104695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.193485 Printed all double excitations greater than 0.050632 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231413 6.297057 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.230251780529187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9238 % Double Excitation Contribution (+/-): 3.0867 % / 2.9895 % ||T1||/||T2|| : 3.9316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.649198 | | 3 3 | 1 1 | 197 | | 0.649198 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.052237 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051508 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.052237 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.051508 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.096271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.193829 Printed all double excitations greater than 0.049300 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.376573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2019041661 5.4940918363 2 0.3284792832 8.9383759798 3 0.3539030636 9.6301922380 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.259760217468738 @@ 2 2 -124.133185100345003 @@ 2 3 -124.107761319881476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1925 % Double Excitation Contribution : 9.8075 % ||T1||/||T2|| : 3.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.207585 | | 2 1 | 1 3 | 63 | | 0.879537 | | 2 1 | 2 3 | 64 | | -0.250777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070160 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064859 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069783 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105743 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.077178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0403 % Double Excitation Contribution : 18.9597 % ||T1||/||T2|| : 2.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.545128 | | 1 2 | 2 1 | 95 | | 0.488805 | | 1 2 | 3 1 | 96 | | 0.412041 | | 2 1 | 1 2 | 32 | | -0.281932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | -0.092805 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.140616 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.095793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9071 Printed all single excitations greater than 0.180045 Printed all double excitations greater than 0.087085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5553 % Double Excitation Contribution : 26.4447 % ||T1||/||T2|| : 1.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.212317 | | 1 2 | 2 1 | 95 | | 0.188115 | | 2 1 | 1 2 | 32 | | 0.719610 | | 2 1 | 2 2 | 33 | | -0.187548 | | 2 1 | 1 3 | 63 | | 0.244286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.115892 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.166949 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.179149 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.166369 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.198733 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.113038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.171529 Printed all double excitations greater than 0.102849 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= 0.353903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202020 5.497253 2 0.328730 8.945188 3 0.354386 9.643322 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= 0.354386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202018 5.497183 2 0.328724 8.945034 3 0.354375 9.643025 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.107289729163099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2549 % Double Excitation Contribution : 9.7451 % ||T1||/||T2|| : 3.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.207387 | | 2 1 | 1 3 | 63 | | 0.879901 | | 2 1 | 2 3 | 64 | | -0.250914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.069457 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064643 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069559 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105451 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.076559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.190005 Printed all double excitations greater than 0.062434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2885 % Double Excitation Contribution : 18.7115 % ||T1||/||T2|| : 2.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.546679 | | 1 2 | 2 1 | 95 | | 0.490604 | | 1 2 | 3 1 | 96 | | 0.413106 | | 2 1 | 1 2 | 32 | | -0.278692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | -0.092554 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.137813 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.095601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9081 Printed all single excitations greater than 0.180320 Printed all double excitations greater than 0.086514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8434 % Double Excitation Contribution : 26.1566 % ||T1||/||T2|| : 1.6802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.210301 | | 1 2 | 2 1 | 95 | | 0.186279 | | 2 1 | 1 2 | 32 | | 0.722788 | | 2 1 | 2 2 | 33 | | -0.188368 | | 2 1 | 1 3 | 63 | | 0.244627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116254 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.167145 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.179669 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.163833 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.196655 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.111669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.171864 Printed all double excitations greater than 0.102287 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= 0.328724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202147 5.500705 2 0.328994 8.952378 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= 0.328994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202146 5.500668 2 0.328991 8.952299 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.132673455470083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3227 % Double Excitation Contribution : 9.6773 % ||T1||/||T2|| : 3.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.207136 | | 2 1 | 1 3 | 63 | | 0.880308 | | 2 1 | 2 3 | 64 | | -0.251056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.068715 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064413 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069310 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105143 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.075899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190076 Printed all double excitations greater than 0.062217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5507 % Double Excitation Contribution : 18.4493 % ||T1||/||T2|| : 2.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.548189 | | 1 2 | 2 1 | 95 | | 0.492780 | | 1 2 | 3 1 | 96 | | 0.414137 | | 2 1 | 1 2 | 32 | | -0.275136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | -0.092248 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.134773 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.095471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.180611 Printed all double excitations greater than 0.085905 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202730 5.516575 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202729 5.516536 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.258935394242656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6132 % Double Excitation Contribution : 9.3868 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.206180 | | 2 1 | 1 3 | 63 | | 0.882012 | | 2 1 | 2 3 | 64 | | -0.251696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.065428 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.063396 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068220 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.103765 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.072934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.327803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1197953086 3.2597961679 2 0.2998333565 8.1588806626 3 0.3197684756 8.7013428472 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.341869074964933 @@ 2 2 -124.161831027032008 @@ 2 3 -124.141895907952204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9284 % Double Excitation Contribution (+/-): 0.1875 % / 0.8841 % ||T1||/||T2|| : 9.6084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.915853 | | 2 1 | 2 3 | 64 | | -0.345110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021402 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021656 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.023352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1989 % Double Excitation Contribution (+/-): 1.4999 % / 6.3011 % ||T1||/||T2|| : 3.4378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.854973 | | 2 1 | 2 2 | 33 | | -0.289846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058221 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.074061 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.078052 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.095935 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.071046 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.063881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.192041 Printed all double excitations greater than 0.055861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7263 % Double Excitation Contribution (+/-): 0.9417 % / 4.3320 % ||T1||/||T2|| : 4.2381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.597030 | | 1 2 | 2 1 | 95 | | -0.537053 | | 1 2 | 3 1 | 96 | | -0.466965 | | 2 1 | 1 2 | 32 | | 0.219548 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.047577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194655 Printed all double excitations greater than 0.045929 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= 0.319768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119805 3.260067 2 0.299974 8.162703 3 0.319831 8.703048 Converged root to diff. -0.000063 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.141833261149586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9305 % Double Excitation Contribution (+/-): 0.1869 % / 0.8826 % ||T1||/||T2|| : 9.6176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.915851 | | 2 1 | 2 3 | 64 | | -0.345129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021344 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021636 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.023301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2572 % Double Excitation Contribution (+/-): 1.4837 % / 6.2591 % ||T1||/||T2|| : 3.4518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.854813 | | 2 1 | 2 2 | 33 | | -0.289817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058129 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.073947 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.077275 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.095175 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.070912 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.063405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.192101 Printed all double excitations greater than 0.055652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7483 % Double Excitation Contribution (+/-): 0.9362 % / 4.3156 % ||T1||/||T2|| : 4.2475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.596783 | | 1 2 | 2 1 | 95 | | -0.536985 | | 1 2 | 3 1 | 96 | | -0.466673 | | 2 1 | 1 2 | 32 | | 0.221220 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.047482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.194677 Printed all double excitations greater than 0.045833 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= 0.299974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119832 3.260798 2 0.300285 8.171168 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= 0.300285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119832 3.260804 2 0.300286 8.171198 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.161378386217820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.1854 % / 0.8781 % ||T1||/||T2|| : 9.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.915837 | | 2 1 | 2 3 | 64 | | -0.345209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021191 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021601 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020654 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.023132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4035 % Double Excitation Contribution (+/-): 1.4402 % / 6.1563 % ||T1||/||T2|| : 3.4877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.854605 | | 2 1 | 2 2 | 33 | | -0.289752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058116 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.073925 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.075167 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.093010 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.070615 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.061797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.192253 Printed all double excitations greater than 0.055124 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120048 3.266676 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120048 3.266680 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 -124.341616113825495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9821 % Double Excitation Contribution (+/-): 0.1746 % / 0.8433 % ||T1||/||T2|| : 9.8611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.915732 | | 2 1 | 2 3 | 64 | | -0.345806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021290 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020583 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.021687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020178 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.376573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2019041661 5.4940918363 2 0.3284792832 8.9383759798 3 0.3539030636 9.6301922380 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.259760217468752 @@ 3 2 -124.133185100345017 @@ 3 3 -124.107761319881476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1925 % Double Excitation Contribution : 9.8075 % ||T1||/||T2|| : 3.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.207585 | | 3 1 | 1 3 | 63 | | 0.879537 | | 3 1 | 2 3 | 64 | | -0.250777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.077178 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064859 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069783 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105743 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.070160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0403 % Double Excitation Contribution : 18.9597 % ||T1||/||T2|| : 2.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.545128 | | 1 3 | 2 1 | 111 | | 0.488805 | | 1 3 | 3 1 | 112 | | 0.412041 | | 3 1 | 1 2 | 32 | | -0.281932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.140616 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | -0.092805 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.095793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9071 Printed all single excitations greater than 0.180045 Printed all double excitations greater than 0.087085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5553 % Double Excitation Contribution : 26.4447 % ||T1||/||T2|| : 1.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.212317 | | 1 3 | 2 1 | 111 | | 0.188115 | | 3 1 | 1 2 | 32 | | 0.719610 | | 3 1 | 2 2 | 33 | | -0.187548 | | 3 1 | 1 3 | 63 | | 0.244286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.115892 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.166949 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.179149 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.198733 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.166369 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.113038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.171529 Printed all double excitations greater than 0.102849 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= 0.353903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202020 5.497253 2 0.328730 8.945188 3 0.354386 9.643322 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= 0.354386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202018 5.497183 2 0.328724 8.945034 3 0.354375 9.643025 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.107289729163099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2549 % Double Excitation Contribution : 9.7451 % ||T1||/||T2|| : 3.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.207387 | | 3 1 | 1 3 | 63 | | 0.879901 | | 3 1 | 2 3 | 64 | | -0.250914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.076559 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064643 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069559 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105451 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.069457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.190005 Printed all double excitations greater than 0.062434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2885 % Double Excitation Contribution : 18.7115 % ||T1||/||T2|| : 2.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.546679 | | 1 3 | 2 1 | 111 | | 0.490604 | | 1 3 | 3 1 | 112 | | 0.413106 | | 3 1 | 1 2 | 32 | | -0.278692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.137813 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | -0.092554 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.095601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9081 Printed all single excitations greater than 0.180320 Printed all double excitations greater than 0.086514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8434 % Double Excitation Contribution : 26.1566 % ||T1||/||T2|| : 1.6802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.210301 | | 1 3 | 2 1 | 111 | | 0.186279 | | 3 1 | 1 2 | 32 | | 0.722788 | | 3 1 | 2 2 | 33 | | -0.188368 | | 3 1 | 1 3 | 63 | | 0.244627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116254 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.167145 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.179669 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.196655 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.163833 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.111669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.171864 Printed all double excitations greater than 0.102287 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= 0.328724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202147 5.500705 2 0.328994 8.952378 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= 0.328994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202146 5.500668 2 0.328991 8.952299 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.132673455470098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3227 % Double Excitation Contribution : 9.6773 % ||T1||/||T2|| : 3.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.207136 | | 3 1 | 1 3 | 63 | | 0.880308 | | 3 1 | 2 3 | 64 | | -0.251056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.075899 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064413 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069310 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105143 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.068715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190076 Printed all double excitations greater than 0.062217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5507 % Double Excitation Contribution : 18.4493 % ||T1||/||T2|| : 2.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.548189 | | 1 3 | 2 1 | 111 | | 0.492780 | | 1 3 | 3 1 | 112 | | 0.414137 | | 3 1 | 1 2 | 32 | | -0.275136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.134773 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | -0.092248 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.095471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.180611 Printed all double excitations greater than 0.085905 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202730 5.516575 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202729 5.516536 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.258935394242656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6132 % Double Excitation Contribution : 9.3868 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.206180 | | 3 1 | 1 3 | 63 | | 0.882012 | | 3 1 | 2 3 | 64 | | -0.251696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.072934 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.063396 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068220 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.103765 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.065428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.327803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1197953086 3.2597961679 2 0.2998333565 8.1588806626 3 0.3197684756 8.7013428472 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.341869074964933 @@ 3 2 -124.161831027032022 @@ 3 3 -124.141895907952204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9284 % Double Excitation Contribution (+/-): 0.1875 % / 0.8841 % ||T1||/||T2|| : 9.6084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.915853 | | 3 1 | 2 3 | 64 | | -0.345110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021656 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.023352 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1989 % Double Excitation Contribution (+/-): 1.4999 % / 6.3011 % ||T1||/||T2|| : 3.4378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.854973 | | 3 1 | 2 2 | 33 | | -0.289846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058221 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.074061 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.071046 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.095935 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.078052 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.063881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.192041 Printed all double excitations greater than 0.055861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7263 % Double Excitation Contribution (+/-): 0.9417 % / 4.3320 % ||T1||/||T2|| : 4.2381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.597030 | | 1 3 | 2 1 | 111 | | -0.537053 | | 1 3 | 3 1 | 112 | | -0.466965 | | 3 1 | 1 2 | 32 | | 0.219548 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.047577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194655 Printed all double excitations greater than 0.045929 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= 0.319768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119805 3.260067 2 0.299974 8.162703 3 0.319831 8.703048 Converged root to diff. -0.000063 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.141833261149600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9305 % Double Excitation Contribution (+/-): 0.1869 % / 0.8826 % ||T1||/||T2|| : 9.6176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.915851 | | 3 1 | 2 3 | 64 | | -0.345129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021636 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.023301 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2572 % Double Excitation Contribution (+/-): 1.4837 % / 6.2591 % ||T1||/||T2|| : 3.4518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.854813 | | 3 1 | 2 2 | 33 | | -0.289817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058129 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.073947 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.070912 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.095175 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.077275 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.063405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.192101 Printed all double excitations greater than 0.055652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7483 % Double Excitation Contribution (+/-): 0.9362 % / 4.3156 % ||T1||/||T2|| : 4.2475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.596783 | | 1 3 | 2 1 | 111 | | -0.536985 | | 1 3 | 3 1 | 112 | | -0.466673 | | 3 1 | 1 2 | 32 | | 0.221220 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.047482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.194677 Printed all double excitations greater than 0.045833 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= 0.299974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119832 3.260798 2 0.300285 8.171168 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= 0.300285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119832 3.260804 2 0.300286 8.171198 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.161378386217834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.1854 % / 0.8781 % ||T1||/||T2|| : 9.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.915837 | | 3 1 | 2 3 | 64 | | -0.345209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021601 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020654 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.023132 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4035 % Double Excitation Contribution (+/-): 1.4402 % / 6.1563 % ||T1||/||T2|| : 3.4877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.854605 | | 3 1 | 2 2 | 33 | | -0.289752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058116 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.073925 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.070615 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.093010 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.075167 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.061797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.192253 Printed all double excitations greater than 0.055124 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120048 3.266676 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120048 3.266680 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 -124.341616113825495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9821 % Double Excitation Contribution (+/-): 0.1746 % / 0.8433 % ||T1||/||T2|| : 9.8611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.915732 | | 3 1 | 2 3 | 64 | | -0.345806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021290 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020583 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.021687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020178 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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= 0.413542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2342477122 6.3742044958 2 0.2370344408 6.4500352391 3 0.3647346477 9.9249346327 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.227416671372680 @@ 4 2 -124.224629942749687 @@ 4 3 -124.096929735849329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5389 % Double Excitation Contribution : 19.4611 % ||T1||/||T2|| : 2.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.604646 | | 2 3 | 2 1 | 81 | | -0.179592 | | 3 2 | 1 1 | 49 | | 0.604646 | | 3 2 | 2 1 | 50 | | -0.179592 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.103405 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.103405 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.119663 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.115777 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.115777 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.119663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.179487 Printed all double excitations greater than 0.088229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5177 % Double Excitation Contribution : 18.4823 % ||T1||/||T2|| : 2.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.608548 | | 3 2 | 1 1 | 49 | | 0.608548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.087579 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.103954 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.087579 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.103954 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.115079 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.115079 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.115079 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.115079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9114 Printed all single excitations greater than 0.180574 Printed all double excitations greater than 0.085982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2456 % Double Excitation Contribution : 92.7544 % ||T1||/||T2|| : 0.2795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.056016 | | 3 2 | 1 1 | 49 | | 0.056016 | | 4 1 | 1 3 | 33 | | -0.235791 | | 4 1 | 2 3 | 34 | | 0.091831 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.846637 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.278796 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.278796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.053835 Printed all double excitations greater than 0.192618 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= 0.364735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235349 6.404158 2 0.238079 6.478470 3 0.366228 9.965582 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= 0.366228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235312 6.403172 2 0.238044 6.477507 3 0.366184 9.964379 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.095480173796517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0507 % Double Excitation Contribution : 18.9493 % ||T1||/||T2|| : 2.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.606716 | | 3 2 | 1 1 | 49 | | 0.606716 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.102232 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.102232 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.117032 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.112978 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.112978 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.117032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9000 Printed all single excitations greater than 0.180056 Printed all double excitations greater than 0.087062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0367 % Double Excitation Contribution : 17.9633 % ||T1||/||T2|| : 2.1370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.610644 | | 3 2 | 1 1 | 49 | | 0.610644 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.086358 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.102818 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.086358 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.102818 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.112145 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.112145 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.112145 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.112145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9122 Printed all single excitations greater than 0.181148 Printed all double excitations greater than 0.084766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3696 % Double Excitation Contribution : 92.6304 % ||T1||/||T2|| : 0.2821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.056570 | | 3 2 | 1 1 | 49 | | 0.056570 | | 4 1 | 1 3 | 33 | | -0.237986 | | 4 1 | 2 3 | 34 | | 0.092308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.845773 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.278959 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.278959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.054294 Printed all double excitations greater than 0.192489 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= 0.238044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237832 6.471735 2 0.240438 6.542647 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= 0.240438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237790 6.470601 2 0.240397 6.541529 Converged root to diff. 0.000041 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.221267602054269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2049 % Double Excitation Contribution : 17.7951 % ||T1||/||T2|| : 2.1493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.611378 | | 3 2 | 1 1 | 49 | | 0.611378 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.099454 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.099454 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.111024 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.106628 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.106628 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.111024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9026 Printed all single excitations greater than 0.181334 Printed all double excitations greater than 0.084368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2040 % Double Excitation Contribution : 16.7960 % ||T1||/||T2|| : 2.2257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.615322 | | 3 2 | 1 1 | 49 | | 0.615322 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.083458 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.100094 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.083458 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.100094 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.105500 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.105500 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.105500 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.105500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.182432 Printed all double excitations greater than 0.081966 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237835 6.471818 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.223829454608492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2256 % Double Excitation Contribution : 17.7744 % ||T1||/||T2|| : 2.1508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.611456 | | 3 2 | 1 1 | 49 | | 0.611456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.099408 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.099408 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.110906 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.106505 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.106505 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.110906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9027 Printed all single excitations greater than 0.181357 Printed all double excitations greater than 0.084319 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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= 0.393805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2340994757 6.3701707754 2 0.2358751611 6.4184896352 3 0.3250414185 8.8448269239 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.227564907873756 @@ 4 2 -124.225789222396656 @@ 4 3 -124.136622964997315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9546 % Double Excitation Contribution (+/-): 2.0301 % / 5.0153 % ||T1||/||T2|| : 3.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.649292 | | 3 2 | 1 1 | 49 | | 0.649292 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.053854 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.055504 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.053854 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.055504 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059508 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.055455 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.055455 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.059508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.192826 Printed all double excitations greater than 0.053086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3606 % Double Excitation Contribution (+/-): 2.0963 % / 5.5431 % ||T1||/||T2|| : 3.4771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.647816 | | 3 2 | 1 1 | 49 | | 0.647816 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.055821 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.055821 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.062724 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.056588 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.056588 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.062724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.192209 Printed all double excitations greater than 0.055279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3776 % Double Excitation Contribution (+/-): 9.7874 % / 85.8350 % ||T1||/||T2|| : 0.2140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.141578 | | 3 2 | 1 1 | 49 | | 0.141578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.266902 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.792404 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.284333 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.284333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.041845 Printed all double excitations greater than 0.195573 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= 0.325041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235332 6.403703 2 0.237250 6.455905 3 0.327835 8.920852 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= 0.327835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235275 6.402157 2 0.237189 6.454232 3 0.327726 8.917889 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= 0.327726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235274 6.402122 2 0.237187 6.454199 3 0.327731 8.918004 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.133933742468514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2482 % Double Excitation Contribution (+/-): 1.9536 % / 4.7982 % ||T1||/||T2|| : 3.7163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.650527 | | 3 2 | 1 1 | 49 | | 0.650527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.052852 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.054601 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.052852 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.054601 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057238 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.053007 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.053007 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.193130 Printed all double excitations greater than 0.051969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6713 % Double Excitation Contribution (+/-): 2.0152 % / 5.3136 % ||T1||/||T2|| : 3.5560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.649124 | | 3 2 | 1 1 | 49 | | 0.649124 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.054884 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.054884 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.060641 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.054202 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.054202 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.060641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.192532 Printed all double excitations greater than 0.054143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4295 % Double Excitation Contribution (+/-): 9.5692 % / 86.0014 % ||T1||/||T2|| : 0.2153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.142513 | | 3 2 | 1 1 | 49 | | 0.142513 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.263703 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.793808 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.285127 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.285127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.042093 Printed all double excitations greater than 0.195520 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= 0.237187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236728 6.441685 2 0.238808 6.498294 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= 0.238808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236698 6.440889 2 0.238775 6.497392 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.222889613789661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5848 % Double Excitation Contribution (+/-): 1.8658 % / 4.5494 % ||T1||/||T2|| : 3.8194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.651929 | | 3 2 | 1 1 | 49 | | 0.651929 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.051682 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.053477 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.051682 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.053477 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054614 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.193479 Printed all double excitations greater than 0.050656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0277 % Double Excitation Contribution (+/-): 1.9221 % / 5.0502 % ||T1||/||T2|| : 3.6527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.650626 | | 3 2 | 1 1 | 49 | | 0.650626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.053732 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.053732 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.058200 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.058200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192902 Printed all double excitations greater than 0.052810 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236736 6.441921 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.224928127403913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5906 % Double Excitation Contribution (+/-): 1.8643 % / 4.5451 % ||T1||/||T2|| : 3.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.651950 | | 3 2 | 1 1 | 49 | | 0.651950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.051665 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.053457 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.051665 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.053457 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054569 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.193485 Printed all double excitations greater than 0.050633 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0673243470 Total MP2 energy: -124.4343247468 Total CC2 energy: -124.4460602320 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2230112 | 6.06844 | 48945.296 | 90.12 | | ^1A1 | 2 | 0.2245286 | 6.10973 | 49278.336 | 87.75 | | ^1A1 | 3 | 0.3333906 | 9.07202 | 73170.782 | 94.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2168900 | 5.90188 | 47601.845 | 96.25 | | ^3A1 | 2 | 0.2217384 | 6.03381 | 48665.942 | 96.01 | | ^3A1 | 3 | 0.2427618 | 6.60589 | 53280.067 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1989818 | 5.41457 | 43671.452 | 94.10 | | ^1B1 | 2 | 0.3323710 | 9.04427 | 72947.001 | 91.13 | | ^1B1 | 3 | 0.3701811 | 10.07314 | 81245.371 | 92.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1097411 | 2.98621 | 24085.394 | 99.40 | | ^3B1 | 2 | 0.3054765 | 8.31244 | 67044.339 | 97.07 | | ^3B1 | 3 | 0.3207146 | 8.72709 | 70388.720 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1989818 | 5.41457 | 43671.452 | 94.10 | | ^1B2 | 2 | 0.3323710 | 9.04427 | 72947.001 | 91.13 | | ^1B2 | 3 | 0.3701811 | 10.07314 | 81245.371 | 92.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1097411 | 2.98621 | 24085.394 | 99.40 | | ^3B2 | 2 | 0.3054765 | 8.31244 | 67044.339 | 97.07 | | ^3B2 | 3 | 0.3207146 | 8.72709 | 70388.720 | 97.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2230112 | 6.06844 | 48945.307 | 88.25 | | ^1A2 | 2 | 0.2248038 | 6.11722 | 49338.722 | 88.91 | | ^1A2 | 3 | 0.4617218 | 12.56409 | 101336.210 | 88.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2217403 | 6.03386 | 48666.363 | 96.01 | | ^3A2 | 2 | 0.2245404 | 6.11005 | 49280.915 | 95.75 | | ^3A2 | 3 | 0.4623346 | 12.58076 | 101470.706 | 95.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2230490508 2 ^1A1 -124.2215316100 3 ^1A1 -124.1126696170 1 ^3A1 -124.2291702667 2 ^3A1 -124.2243218817 3 ^3A1 -124.2032983826 1 ^1B1 -124.2470784529 2 ^1B1 -124.1136892355 3 ^1B1 -124.0758790824 1 ^3B1 -124.3363190997 2 ^3B1 -124.1405837443 3 ^3B1 -124.1253456236 1 ^1B2 -124.2470784529 2 ^1B2 -124.1136892355 3 ^1B2 -124.0758790824 1 ^3B2 -124.3363190997 2 ^3B2 -124.1405837443 3 ^3B2 -124.1253456236 1 ^1A2 -124.2230490004 2 ^1A2 -124.2212564711 3 ^1A2 -123.9843384802 1 ^3A2 -124.2243199629 2 ^3A2 -124.2215198615 3 ^3A2 -123.9837256720 Total SCF energy: -124.0673243470 Total RSTAR energy: -124.4460602320 Total CCSD energy: -124.4421944830 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2608110 | 7.09703 | 57241.408 | 91.99 | | ^1A1 | 2 | 0.2777334 | 7.55751 | 60955.426 | 92.38 | | ^1A1 | 3 | 0.3479579 | 9.46842 | 76367.923 | 91.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2450370 | 6.66780 | 53779.398 | 98.77 | | ^3A1 | 2 | 0.2495915 | 6.79173 | 54779.001 | 97.78 | | ^3A1 | 3 | 0.2568034 | 6.98798 | 56361.831 | 97.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2060682 | 5.60740 | 45226.751 | 93.22 | | ^1B1 | 2 | 0.3399809 | 9.25135 | 74617.176 | 91.24 | | ^1B1 | 3 | 0.3765727 | 10.24706 | 82648.157 | 87.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1181259 | 3.21437 | 25925.644 | 99.31 | | ^3B1 | 2 | 0.3147167 | 8.56388 | 69072.339 | 97.23 | | ^3B1 | 3 | 0.3278026 | 8.91996 | 71944.365 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2060682 | 5.60740 | 45226.751 | 93.22 | | ^1B2 | 2 | 0.3399809 | 9.25135 | 74617.176 | 91.24 | | ^1B2 | 3 | 0.3765727 | 10.24706 | 82648.157 | 87.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1181259 | 3.21437 | 25925.644 | 99.31 | | ^3B2 | 2 | 0.3147167 | 8.56388 | 69072.339 | 97.23 | | ^3B2 | 3 | 0.3278026 | 8.91996 | 71944.365 | 97.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2608117 | 7.09705 | 57241.560 | 91.22 | | ^1A2 | 2 | 0.2629459 | 7.15512 | 57709.950 | 92.30 | | ^1A2 | 3 | 0.4135424 | 11.25306 | 90762.071 | 12.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2568023 | 6.98795 | 56361.594 | 97.23 | | ^3A2 | 2 | 0.2606357 | 7.09226 | 57202.920 | 96.86 | | ^3A2 | 3 | 0.3938055 | 10.71599 | 86430.311 | 4.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1813834340 2 ^1A1 -124.1644611253 3 ^1A1 -124.0942366210 1 ^3A1 -124.1971575118 2 ^3A1 -124.1926029879 3 ^3A1 -124.1853910841 1 ^1B1 -124.2361262422 2 ^1B1 -124.1022136087 3 ^1B1 -124.0656217672 1 ^3B1 -124.3240685565 2 ^3B1 -124.1274777484 3 ^3B1 -124.1143918358 1 ^1B2 -124.2361262422 2 ^1B2 -124.1022136087 3 ^1B2 -124.0656217672 1 ^3B2 -124.3240685565 2 ^3B2 -124.1274777484 3 ^3B2 -124.1143918358 1 ^1A2 -124.1813827426 2 ^1A2 -124.1792486028 3 ^1A2 -124.0286520555 1 ^3A2 -124.1853921635 2 ^3A2 -124.1815588009 3 ^3A2 -124.0483890055 Total SCF energy: -124.0673243470 Total RSTAR energy: -124.4421944830 Total CC3 energy: -124.4616643835 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2378327 | 6.47176 | 52198.247 | 84.42 | | ^1A1 | 2 | 0.2452690 | 6.67411 | 53830.332 | 81.38 | | ^1A1 | 3 | 0.3378793 | 9.19416 | 74155.927 | 88.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2314126 | 6.29706 | 50789.195 | 93.92 | | ^3A1 | 2 | 0.2367278 | 6.44169 | 51955.750 | 93.59 | | ^3A1 | 3 | 0.2434938 | 6.62580 | 53440.706 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2027290 | 5.51654 | 44493.870 | 90.61 | | ^1B1 | 2 | 0.3289909 | 8.95230 | 72205.162 | 81.55 | | ^1B1 | 3 | 0.3543747 | 9.64302 | 77776.246 | 73.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1200483 | 3.26668 | 26347.549 | 98.98 | | ^3B1 | 2 | 0.3002860 | 8.17120 | 65905.158 | 92.40 | | ^3B1 | 3 | 0.3198311 | 8.70305 | 70194.817 | 94.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2027290 | 5.51654 | 44493.870 | 90.61 | | ^1B2 | 2 | 0.3289909 | 8.95230 | 72205.162 | 81.55 | | ^1B2 | 3 | 0.3543747 | 9.64302 | 77776.246 | 73.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1200483 | 3.26668 | 26347.549 | 98.98 | | ^3B2 | 2 | 0.3002860 | 8.17120 | 65905.158 | 92.40 | | ^3B2 | 3 | 0.3198311 | 8.70305 | 70194.817 | 94.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2378349 | 6.47182 | 52198.733 | 82.23 | | ^1A2 | 2 | 0.2403968 | 6.54153 | 52760.995 | 83.20 | | ^1A2 | 3 | 0.3661842 | 9.96438 | 80368.144 | 7.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2367363 | 6.44192 | 51957.602 | 93.59 | | ^3A2 | 2 | 0.2387748 | 6.49739 | 52405.004 | 93.03 | | ^3A2 | 3 | 0.3277306 | 8.91800 | 71928.561 | 4.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2238316661 2 ^1A1 -124.2163953423 3 ^1A1 -124.1237851140 1 ^3A1 -124.2302517805 2 ^3A1 -124.2249365645 3 ^3A1 -124.2181706104 1 ^1B1 -124.2589353942 2 ^1B1 -124.1326734555 3 ^1B1 -124.1072897292 1 ^3B1 -124.3416161138 2 ^3B1 -124.1613783862 3 ^3B1 -124.1418332611 1 ^1B2 -124.2589353942 2 ^1B2 -124.1326734555 3 ^1B2 -124.1072897292 1 ^3B2 -124.3416161138 2 ^3B2 -124.1613783862 3 ^3B2 -124.1418332611 1 ^1A2 -124.2238294546 2 ^1A2 -124.2212676021 3 ^1A2 -124.0954801738 1 ^3A2 -124.2249281274 2 ^3A2 -124.2228896138 3 ^3A2 -124.1339337425 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 53311.636 13456.662 Date and time (Linux) : Wed Jan 22 17:26:57 2020 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 48 minutes 39 seconds Total wall time used in DALTON: 3 hours 44 minutes 19 seconds Date and time (Linux) : Wed Jan 22 17:26:57 2020 Host name : nazare040.cluster