************************************************************************ *************** 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 19:59:33 2020 Host name : nazare034.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 3.500 ******************************************************************* *********** 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 1.28408899 Isotope 1 5 : 0.00000000 0.00000000 -2.21591101 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 -2.2159110086 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 23.910163 0.000000 1.000000 0.000000 IC 23.910163 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21136.58 MHz ( 0.705040 cm-1) @ Nuclear repulsion energy : 12.857142857143 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 0.47724588 1.21303795 4.04625907 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 4.29 seconds Total CPU time used in HERMIT: 4.60 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 -26.383091 -7.695872 -1.624712 -0.784499 -0.445271 -0.251654 Huckel EWMO eigenvalues for symmetry : 2 -0.740164 -0.299736 Huckel EWMO eigenvalues for symmetry : 3 -0.740164 -0.299736 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:59:34 2020 Host name : nazare034.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 1.13 seconds WALL time used in FORMSUP is 0.55 seconds @ 1 -123.935697274 1.71D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.986035 @ MULPOP B 0.75; F -0.75; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.012897023 9.09D-01 -7.72D-02 5 1 1 0 Virial theorem: -V/T = 2.015636 @ MULPOP B 0.48; F -0.48; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.040805170 1.09D-01 -2.79D-02 5 1 1 0 Virial theorem: -V/T = 2.002812 @ MULPOP B 0.54; F -0.54; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.042779445 5.00D-02 -1.97D-03 5 1 1 0 Virial theorem: -V/T = 2.002980 @ MULPOP B 0.54; F -0.54; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.043392925 2.30D-02 -6.13D-04 5 1 1 0 Virial theorem: -V/T = 2.003230 @ MULPOP B 0.54; F -0.54; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.043554434 5.59D-03 -1.62D-04 5 1 1 0 Virial theorem: -V/T = 2.003181 @ MULPOP B 0.53; F -0.53; ----------------------------------------------------------------------------- @ 7 -124.043563002 1.03D-03 -8.57D-06 5 1 1 0 Virial theorem: -V/T = 2.003173 @ MULPOP B 0.53; F -0.53; ----------------------------------------------------------------------------- @ 8 -124.043563157 3.41D-04 -1.55D-07 5 1 1 0 Virial theorem: -V/T = 2.003182 @ MULPOP B 0.53; F -0.53; ----------------------------------------------------------------------------- @ 9 -124.043563163 2.05D-05 -6.23D-09 5 1 1 0 Virial theorem: -V/T = 2.003177 @ MULPOP B 0.53; F -0.53; ----------------------------------------------------------------------------- @ 10 -124.043563163 4.57D-06 -6.00D-11 5 1 1 0 Virial theorem: -V/T = 2.003177 @ MULPOP B 0.53; F -0.53; ----------------------------------------------------------------------------- @ 11 -124.043563163 1.08D-06 -3.27D-12 5 1 1 0 Virial theorem: -V/T = 2.003177 @ MULPOP B 0.53; F -0.53; ----------------------------------------------------------------------------- @ 12 -124.043563163 3.17D-07 -5.68D-14 5 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -124.043563163377 3.17D-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 -26.22885719 -7.83050248 -1.47074478 -0.64588976 -0.47123513 0.09457200 0.11601919 0.24319844 0.35395111 0.41253785 0.48115639 0.65040801 0.70023878 1.02430678 1.04865006 1.11212066 1.16594591 1.18890681 1.53356039 1.66344150 1.75923002 2.13871330 2.30126434 2.35875018 2.42932077 2 B1 -0.56787447 0.01362468 0.19095415 0.40620721 0.63247829 0.74715845 1.05784171 1.17712359 1.30127435 1.48095510 2.12766321 2.29238130 2.43277563 3.34362872 3.55568426 3.86353447 3.97631431 4.04302076 4.61883033 4.86988866 5.15705249 3 B2 -0.56787447 0.01362468 0.19095415 0.40620721 0.63247829 0.74715845 1.05784171 1.17712359 1.30127435 1.48095510 2.12766321 2.29238130 2.43277563 3.34362872 3.55568426 3.86353447 3.97631431 4.04302076 4.61883033 4.86988866 5.15705249 4 A2 0.35395111 1.04865006 1.16594591 1.75923002 2.35875018 3.33146807 3.35163255 3.89339070 4.74525541 4.97588618 5.45712739 12.04617647 12.05209321 15.07064571 15.35089514 31.47559203 E(LUMO) : 0.01362468 au (symmetry 3) - E(HOMO) : -0.47123513 au (symmetry 1) ------------------------------------------ gap : 0.48485980 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.550 0.903 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.043563163377 @ Nuclear repulsion: 12.857142857143 @ Electronic energy: -136.900706020520 @ Final gradient norm: 0.000000317221 Date and time (Linux) : Wed Jan 22 19:59:35 2020 Host name : nazare034.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 0.9979 -0.0026 -0.0012 0.0055 0.0632 -0.1401 2 B :s -0.0000 -0.0123 0.0608 -0.7041 0.7685 0.6398 -0.8158 3 B :s -0.0000 -0.0104 -0.0061 -0.0731 -0.0158 1.8086 -4.2889 4 B :s 0.0000 0.0226 -0.0004 0.1106 0.0584 -2.1330 4.9428 5 B :s 0.0001 0.0034 -0.0006 0.1622 0.0399 -3.0521 7.6832 6 B :pz 0.0001 0.0298 0.0514 -0.1095 -0.4163 0.4793 0.3906 7 B :pz -0.0001 -0.0165 0.0012 -0.0137 0.0119 0.3937 0.1056 8 B :pz 0.0001 -0.0194 -0.0185 0.0571 0.0046 -1.8661 -0.5393 9 B :pz -0.0000 -0.0073 -0.0065 0.0397 0.0688 1.0707 0.2216 10 B :dxx -0.0000 0.0012 -0.0003 0.0031 0.0022 -0.0725 0.1871 11 B :dyy -0.0000 0.0012 -0.0003 0.0031 0.0022 -0.0725 0.1871 12 B :dzz 0.0000 0.0012 0.0021 0.0010 -0.0012 -0.0891 0.1691 13 B :dxx 0.0000 -0.0037 -0.0040 -0.0124 -0.0028 0.5954 -1.4728 14 B :dyy 0.0000 -0.0037 -0.0040 -0.0124 -0.0028 0.5954 -1.4728 15 B :dzz -0.0001 -0.0040 0.0006 -0.0384 -0.0344 0.6592 -1.3793 16 B :dxx -0.0000 -0.0006 -0.0037 -0.0148 -0.0073 0.6286 -1.4397 17 B :dyy -0.0000 -0.0006 -0.0037 -0.0148 -0.0073 0.6286 -1.4397 18 B :dzz 0.0000 -0.0005 0.0021 -0.0113 -0.0175 0.5431 -1.6095 19 B :fxxz 0.0000 0.0009 -0.0001 0.0002 0.0002 0.0103 0.0019 20 B :fyyz 0.0000 0.0009 -0.0001 0.0002 0.0002 0.0103 0.0019 22 B :fxxz -0.0000 0.0009 0.0004 -0.0028 0.0024 0.1908 0.0578 23 B :fyyz -0.0000 0.0009 0.0004 -0.0028 0.0024 0.1908 0.0578 24 B :fzzz -0.0000 0.0009 0.0026 -0.0061 -0.0004 0.1846 0.0410 25 B :g500 -0.0000 0.0002 0.0001 0.0005 0.0002 -0.0236 0.0620 26 B :g500 -0.0000 0.0004 0.0002 0.0009 0.0004 -0.0472 0.1240 27 B :g500 0.0000 0.0005 0.0002 0.0021 0.0013 -0.0533 0.1161 28 B :g500 -0.0000 0.0002 0.0001 0.0005 0.0002 -0.0236 0.0620 29 B :g500 0.0000 0.0005 0.0002 0.0021 0.0013 -0.0533 0.1161 30 B :g500 0.0000 0.0003 0.0005 0.0012 0.0008 -0.0301 0.0535 31 F :s 1.0017 -0.0000 -0.0076 0.0006 0.0004 -0.0079 -0.0082 32 F :s 0.0065 0.0002 0.9429 0.1366 -0.0139 -0.1665 -0.1500 33 F :s -0.0001 0.0002 0.0073 0.0012 -0.0008 0.0723 0.0658 34 F :s -0.0023 -0.0005 -0.0109 0.0009 0.0013 0.0221 -0.0414 35 F :s -0.0028 0.0000 0.0075 0.0478 -0.0010 -0.5043 -0.2363 36 F :pz -0.0035 -0.0004 -0.0212 0.6617 0.5498 0.2657 0.0924 37 F :pz 0.0018 0.0002 0.0058 -0.0069 -0.0022 0.0009 -0.0427 38 F :pz 0.0019 -0.0006 -0.0261 -0.0052 -0.0136 0.0040 0.1860 39 F :pz 0.0008 -0.0000 0.0045 0.0203 0.0465 0.0576 -0.1592 46 F :dxx 0.0002 0.0000 0.0042 0.0007 0.0007 0.0583 0.0415 47 F :dyy 0.0002 0.0000 0.0042 0.0007 0.0007 0.0583 0.0415 48 F :dzz 0.0002 0.0002 0.0077 -0.0114 -0.0064 0.0527 0.0434 52 F :fxxz -0.0001 0.0001 0.0025 0.0004 0.0017 0.0005 -0.0177 53 F :fyyz -0.0001 0.0001 0.0025 0.0004 0.0017 0.0005 -0.0177 54 F :fzzz -0.0001 0.0000 0.0018 0.0023 0.0028 0.0008 -0.0187 Orbital 8 9 10 11 12 13 14 1 B :s 0.0138 -0.0000 0.1578 -0.2948 0.0259 0.0287 0.1744 2 B :s 0.3075 -0.0000 0.3775 -0.8231 0.0892 0.2709 0.9752 3 B :s 0.4080 -0.0000 5.4825 -9.9022 1.1741 1.2182 5.4413 4 B :s 0.0415 0.0000 -9.1579 15.0122 -1.5758 -3.8293 -11.7441 5 B :s -1.5889 -0.0000 -4.8609 9.8033 -1.2498 1.7934 -1.5350 6 B :pz 0.7330 -0.0000 -0.2333 -0.3846 -1.1487 0.4613 0.1414 7 B :pz -0.9428 -0.0000 0.3265 0.1108 -2.9510 0.8143 1.4915 8 B :pz 4.5897 0.0000 -1.7231 -0.7522 12.8679 -4.3349 -7.9189 9 B :pz -1.9528 0.0000 -0.1743 -0.1623 -1.0730 0.9548 -0.1777 10 B :dxx -0.0114 -0.1286 -0.1757 0.4478 -0.0813 -0.1055 -0.2327 11 B :dyy -0.0114 0.1286 -0.1757 0.4478 -0.0813 -0.1055 -0.2327 12 B :dzz -0.0153 0.0000 -0.3340 0.3502 0.0631 0.0978 -0.2145 13 B :dxx 0.1159 0.7323 1.5327 -3.5064 0.6255 0.7568 1.8462 14 B :dyy 0.1159 -0.7323 1.5327 -3.5064 0.6255 0.7568 1.8462 15 B :dzz 0.1190 -0.0000 2.4455 -2.9360 -0.2942 -0.4388 1.7309 16 B :dxx 0.2662 -0.6592 1.7783 -2.6335 0.2123 -0.3521 0.7566 17 B :dyy 0.2662 0.6592 1.7783 -2.6335 0.2123 -0.3521 0.7566 18 B :dzz 0.2143 0.0000 0.2816 -3.6191 1.0539 0.0144 -0.8569 19 B :fxxz -0.0212 -0.0006 -0.0015 -0.0041 -0.0586 0.0115 0.0219 20 B :fyyz -0.0212 0.0006 -0.0015 -0.0041 -0.0586 0.0115 0.0219 21 B :fzzz -0.0236 0.0000 0.0113 0.0063 -0.0578 0.0270 0.0332 22 B :fxxz -0.4377 0.0004 0.1618 0.0515 -1.3124 0.4039 0.6185 23 B :fyyz -0.4377 -0.0004 0.1618 0.0515 -1.3124 0.4039 0.6185 24 B :fzzz -0.4452 -0.0000 0.0658 -0.0116 -1.3365 0.2574 0.5078 25 B :g500 -0.0036 -0.0616 -0.0499 0.1511 -0.0342 -0.0443 -0.0760 26 B :g500 -0.0073 0.0000 -0.0997 0.3023 -0.0683 -0.0886 -0.1520 27 B :g500 -0.0079 -0.0611 -0.1739 0.2550 0.0057 0.0086 -0.1496 28 B :g500 -0.0036 0.0616 -0.0499 0.1511 -0.0342 -0.0443 -0.0760 29 B :g500 -0.0079 0.0611 -0.1739 0.2550 0.0057 0.0086 -0.1496 30 B :g500 -0.0053 0.0000 -0.1280 0.1029 0.0356 0.0460 -0.0701 31 F :s 0.0143 -0.0000 0.0039 0.0059 -0.0085 -0.0580 0.1307 32 F :s -0.0023 -0.0000 0.1832 0.1573 -0.0936 -0.0573 0.1714 33 F :s -0.1429 -0.0000 -0.0481 -0.0826 0.0964 0.5844 -1.6271 34 F :s -0.0065 0.0000 -0.4138 -0.3790 0.2206 -0.2385 -1.7911 35 F :s 0.5550 -0.0000 2.2578 2.1986 -1.8945 -1.3970 12.7074 36 F :pz 0.3446 -0.0000 -0.0167 -0.0347 0.0402 0.3992 0.1163 37 F :pz 0.0584 0.0000 -0.0963 -0.1394 -0.0125 -0.5591 -0.4482 38 F :pz -0.2774 -0.0000 0.5444 0.6358 0.0657 2.6510 1.9917 39 F :pz 0.3541 0.0000 -1.0713 -0.9559 0.3452 -2.2476 -3.3528 40 F :dxx -0.0055 -0.0004 0.0004 -0.0014 0.0037 0.0223 -0.0478 41 F :dyy -0.0055 0.0004 0.0004 -0.0014 0.0037 0.0223 -0.0478 42 F :dzz -0.0044 0.0000 -0.0032 -0.0019 0.0010 0.0189 -0.0541 43 F :dxx -0.0111 -0.0008 -0.0063 -0.0081 0.0082 0.0382 -0.1193 44 F :dyy -0.0111 0.0008 -0.0063 -0.0081 0.0082 0.0382 -0.1193 45 F :dzz -0.0081 0.0000 0.0015 -0.0037 0.0045 0.0450 -0.1152 46 F :dxx -0.1056 -0.0014 -0.1332 -0.1436 0.1006 0.3207 -1.4772 47 F :dyy -0.1056 0.0014 -0.1332 -0.1436 0.1006 0.3207 -1.4772 48 F :dzz -0.0831 -0.0000 -0.0791 -0.1008 0.1473 0.4483 -1.4111 49 F :fxxz 0.0014 0.0001 -0.0042 -0.0030 -0.0015 -0.0140 -0.0073 50 F :fyyz 0.0014 -0.0001 -0.0042 -0.0030 -0.0015 -0.0140 -0.0073 51 F :fzzz 0.0013 0.0000 -0.0031 -0.0022 -0.0014 -0.0124 -0.0054 52 F :fxxz 0.0277 0.0004 -0.0518 -0.0593 -0.0158 -0.2675 -0.1845 53 F :fyyz 0.0277 -0.0004 -0.0518 -0.0593 -0.0158 -0.2675 -0.1845 54 F :fzzz 0.0278 0.0000 -0.0555 -0.0652 -0.0138 -0.2770 -0.1949 55 F :g500 -0.0017 -0.0001 0.0008 -0.0003 0.0013 0.0083 -0.0159 56 F :g500 -0.0035 -0.0000 0.0015 -0.0006 0.0026 0.0166 -0.0319 57 F :g500 -0.0031 -0.0002 -0.0028 -0.0016 0.0027 0.0127 -0.0368 58 F :g500 -0.0017 0.0001 0.0008 -0.0003 0.0013 0.0083 -0.0159 59 F :g500 -0.0031 0.0002 -0.0028 -0.0016 0.0027 0.0127 -0.0368 60 F :g500 -0.0017 0.0000 -0.0025 -0.0014 -0.0000 0.0044 -0.0200 Orbital 15 10 B :dxx -0.3507 11 B :dyy 0.3507 13 B :dxx 2.4620 14 B :dyy -2.4620 16 B :dxx -0.5856 17 B :dyy 0.5856 22 B :fxxz 0.0223 23 B :fyyz -0.0223 25 B :g500 -0.1858 27 B :g500 -0.1872 28 B :g500 0.1858 29 B :g500 0.1872 46 F :dxx 0.0117 47 F :dyy -0.0117 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.0912 -0.7650 0.5493 -0.1288 1.3736 -0.0870 -0.0395 2 B :px -0.0033 -0.1044 -0.8961 -0.1473 2.4772 -0.0417 0.0153 3 B :px 0.0307 0.5674 4.3958 0.7086 -10.9390 0.1660 -0.0059 4 B :px -0.0067 -0.4819 -1.9501 -0.2042 1.1099 -0.4109 -0.0734 5 B :dxz -0.0034 0.0090 0.0087 -0.2757 -0.0233 0.0173 -0.6721 6 B :dxz -0.0050 -0.0558 -0.0381 1.5733 0.1582 -0.1847 4.7359 7 B :dxz -0.0235 0.0473 0.0108 -1.4578 -0.1938 -0.6027 -1.2875 8 B :fxxx -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017 9 B :fxyy -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017 10 B :fxzz -0.0015 -0.0032 -0.0230 -0.0050 0.0514 0.0023 -0.0087 11 B :fxxx -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272 12 B :fxyy -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272 13 B :fxzz -0.0097 -0.0540 -0.4324 -0.0678 1.1479 -0.0663 0.0941 14 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542 15 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542 16 B :g500 -0.0016 0.0050 0.0036 -0.1310 -0.0126 0.0136 -0.3582 17 F :px -0.9414 0.1827 -0.0060 0.2233 0.0262 -0.4422 -0.2125 18 F :px 0.0051 0.0250 0.0354 -0.0233 0.0417 0.8640 0.0994 19 F :px 0.0158 -0.1232 -0.1689 0.1439 -0.1838 -3.9900 -0.4038 20 F :px -0.0530 0.0957 0.0753 0.1960 0.2315 2.2720 0.4835 22 F :dxz 0.0024 0.0010 -0.0013 0.0024 0.0010 0.0033 -0.0104 23 F :dxz 0.0121 0.0043 -0.0052 -0.0032 -0.0028 0.0104 -0.0829 24 F :fxxx -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001 25 F :fxyy -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001 26 F :fxzz -0.0008 0.0007 0.0007 -0.0004 0.0014 0.0175 0.0033 27 F :fxxx -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402 28 F :fxyy -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402 29 F :fxzz -0.0038 0.0131 0.0199 -0.0211 0.0160 0.4137 0.0256 Orbital 8 9 10 11 1 B :px 0.0000 -0.0836 -1.1298 0.1304 2 B :px -0.0000 -0.0581 2.1299 0.0018 3 B :px 0.0000 0.1835 -10.0697 -0.0144 4 B :px -0.0000 0.1435 1.2648 -0.1267 5 B :dxz 0.0000 0.2141 -0.0115 -0.0421 6 B :dxz 0.0000 -1.4862 0.0309 -0.2191 7 B :dxz 0.0000 0.6582 -0.0831 -0.4239 8 B :fxxx -0.0256 0.0181 0.0731 -0.0140 9 B :fxyy 0.0768 0.0181 0.0731 -0.0140 10 B :fxzz -0.0000 -0.0703 0.0840 0.0530 11 B :fxxx 0.2173 -0.1713 1.4931 0.0451 12 B :fxyy -0.6518 -0.1713 1.4931 0.0451 13 B :fxzz -0.0000 0.6826 1.4057 -0.5563 14 B :g500 0.0005 0.1114 -0.0017 -0.0324 15 B :g500 -0.0015 0.1114 -0.0017 -0.0324 16 B :g500 -0.0000 0.1114 -0.0011 0.0295 17 F :px -0.0000 -0.0858 -0.0297 0.0128 18 F :px -0.0000 -0.0503 -0.0059 0.1934 19 F :px -0.0000 0.2197 0.0236 -0.9008 20 F :px -0.0000 -0.5591 0.1280 0.8496 22 F :dxz 0.0000 -0.0101 -0.0072 -0.1268 23 F :dxz 0.0000 -0.1261 -0.0545 -1.2090 27 F :fxxx 0.0009 -0.0158 -0.0025 0.0933 28 F :fxyy -0.0026 -0.0158 -0.0025 0.0933 29 F :fxzz 0.0000 -0.0374 -0.0054 0.0857 30 F :g500 -0.0000 -0.0004 0.0010 0.0254 31 F :g500 0.0001 -0.0004 0.0010 0.0254 32 F :g500 -0.0000 0.0005 0.0011 0.0245 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.0912 -0.7650 0.5493 -0.1288 1.3736 -0.0870 -0.0395 2 B :py -0.0033 -0.1044 -0.8961 -0.1473 2.4772 -0.0417 0.0153 3 B :py 0.0307 0.5674 4.3958 0.7086 -10.9390 0.1660 -0.0059 4 B :py -0.0067 -0.4819 -1.9501 -0.2042 1.1099 -0.4109 -0.0734 5 B :dyz -0.0034 0.0090 0.0087 -0.2757 -0.0233 0.0173 -0.6721 6 B :dyz -0.0050 -0.0558 -0.0381 1.5733 0.1582 -0.1847 4.7359 7 B :dyz -0.0235 0.0473 0.0108 -1.4578 -0.1938 -0.6027 -1.2875 8 B :fxxy -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017 9 B :fyyy -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017 10 B :fyzz -0.0015 -0.0032 -0.0230 -0.0050 0.0514 0.0023 -0.0087 11 B :fxxy -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272 12 B :fyyy -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272 13 B :fyzz -0.0097 -0.0540 -0.4324 -0.0678 1.1479 -0.0663 0.0941 14 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542 15 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542 16 B :g500 -0.0016 0.0050 0.0036 -0.1310 -0.0126 0.0136 -0.3582 17 F :py -0.9414 0.1827 -0.0060 0.2233 0.0262 -0.4422 -0.2125 18 F :py 0.0051 0.0250 0.0354 -0.0233 0.0417 0.8640 0.0994 19 F :py 0.0158 -0.1232 -0.1689 0.1439 -0.1838 -3.9900 -0.4038 20 F :py -0.0530 0.0957 0.0753 0.1960 0.2315 2.2720 0.4835 22 F :dyz 0.0024 0.0010 -0.0013 0.0024 0.0010 0.0033 -0.0104 23 F :dyz 0.0121 0.0043 -0.0052 -0.0032 -0.0028 0.0104 -0.0829 24 F :fxxy -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001 25 F :fyyy -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001 26 F :fyzz -0.0008 0.0007 0.0007 -0.0004 0.0014 0.0175 0.0033 27 F :fxxy -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402 28 F :fyyy -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402 29 F :fyzz -0.0038 0.0131 0.0199 -0.0211 0.0160 0.4137 0.0256 Orbital 8 9 10 11 1 B :py 0.0000 -0.0836 -1.1298 0.1304 2 B :py -0.0000 -0.0581 2.1299 0.0018 3 B :py -0.0000 0.1835 -10.0697 -0.0144 4 B :py -0.0000 0.1435 1.2648 -0.1267 5 B :dyz -0.0000 0.2141 -0.0115 -0.0421 6 B :dyz 0.0000 -1.4862 0.0309 -0.2191 7 B :dyz 0.0000 0.6582 -0.0831 -0.4239 8 B :fxxy 0.0768 0.0181 0.0731 -0.0140 9 B :fyyy -0.0256 0.0181 0.0731 -0.0140 10 B :fyzz -0.0000 -0.0703 0.0840 0.0530 11 B :fxxy -0.6518 -0.1713 1.4931 0.0451 12 B :fyyy 0.2173 -0.1713 1.4931 0.0451 13 B :fyzz 0.0000 0.6826 1.4057 -0.5563 14 B :g500 -0.0015 0.1114 -0.0017 -0.0324 15 B :g500 0.0005 0.1114 -0.0017 -0.0324 16 B :g500 -0.0000 0.1114 -0.0011 0.0295 17 F :py -0.0000 -0.0858 -0.0297 0.0128 18 F :py -0.0000 -0.0503 -0.0059 0.1934 19 F :py -0.0000 0.2197 0.0236 -0.9008 20 F :py -0.0000 -0.5591 0.1280 0.8496 22 F :dyz -0.0000 -0.0101 -0.0072 -0.1268 23 F :dyz 0.0000 -0.1261 -0.0545 -1.2090 27 F :fxxy -0.0026 -0.0158 -0.0025 0.0933 28 F :fyyy 0.0009 -0.0158 -0.0025 0.0933 29 F :fyzz 0.0000 -0.0374 -0.0054 0.0857 30 F :g500 0.0001 -0.0004 0.0010 0.0254 31 F :g500 -0.0000 -0.0004 0.0010 0.0254 32 F :g500 0.0000 0.0005 0.0011 0.0245 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy -0.2573 0.7014 0.0349 -0.0385 1.6147 0.0000 0.0141 2 B :dxy 1.4645 -4.9241 -0.2476 0.1792 -7.0187 0.0000 -0.0617 3 B :dxy -1.3183 1.1713 0.0322 -0.1503 0.8583 0.0000 0.0238 4 B :fxyz -0.0012 0.0022 -0.1189 0.0271 0.0106 0.0000 0.0717 5 B :fxyz 0.0008 -0.0447 1.0041 -0.3962 -0.0161 0.0000 -0.0220 6 B :g500 -0.1231 0.3715 0.0186 -0.0233 0.7288 -0.2887 -0.0999 7 B :g500 -0.1231 0.3715 0.0186 -0.0233 0.7288 0.2887 -0.0999 8 B :g500 -0.1222 0.3744 0.0243 0.0233 0.7287 -0.0000 0.6384 10 F :dxy -0.0016 -0.0017 0.0136 0.0949 0.0025 0.0000 -0.0188 11 F :dxy -0.0027 -0.0234 0.2045 1.0511 0.0359 -0.0000 -0.1425 12 F :fxyz 0.0001 0.0000 -0.0008 -0.0000 -0.0002 -0.0000 0.0224 13 F :fxyz 0.0008 0.0020 -0.0026 0.0001 0.0046 -0.0000 -0.1854 14 F :g500 -0.0002 0.0005 -0.0040 -0.0230 -0.0011 -0.0001 -0.0015 15 F :g500 -0.0002 0.0005 -0.0040 -0.0230 -0.0011 0.0001 -0.0015 16 F :g500 -0.0005 0.0007 -0.0043 -0.0225 -0.0003 -0.0000 0.0045 Orbital 8 9 10 1 B :dxy 0.0125 -0.1008 0.3304 2 B :dxy -0.1174 0.0772 5.5568 3 B :dxy 0.0219 -0.0077 -0.5129 4 B :fxyz -1.1950 -0.0981 -0.0189 5 B :fxyz 0.5732 0.1600 0.0205 6 B :g500 0.0084 -0.0247 -0.7040 7 B :g500 0.0084 -0.0247 -0.7040 8 B :g500 0.0422 0.1764 -0.6900 9 F :dxy -0.0021 -0.0225 0.0003 10 F :dxy -0.0188 -0.0179 -0.0013 11 F :dxy -0.0740 0.0205 -0.0137 12 F :fxyz 0.0054 -0.0900 -0.0066 13 F :fxyz -0.0579 1.0276 0.0752 14 F :g500 -0.0006 -0.0158 0.0005 15 F :g500 -0.0006 -0.0158 0.0005 16 F :g500 -0.0017 -0.0148 -0.0010 Total CPU time used in SIRIUS : 2.64 seconds Total wall time used in SIRIUS : 0.93 seconds Date and time (Linux) : Wed Jan 22 19:59:35 2020 Host name : nazare034.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 -26.2289 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8305 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 : -124.4120371170206596 Iter. 1: Coupled cluster CC2 energy : -124.4112484933200591 Iter. 2: Coupled cluster CC2 energy : -124.4190088338818754 Iter. 3: Coupled cluster CC2 energy : -124.4234231514329849 Iter. 4: Coupled cluster CC2 energy : -124.4249464066141968 Iter. 5: Coupled cluster CC2 energy : -124.4253730264959614 Iter. 6: Coupled cluster CC2 energy : -124.4256279546869450 Iter. 7: Coupled cluster CC2 energy : -124.4257125998846618 Iter. 8: Coupled cluster CC2 energy : -124.4257049754550479 Iter. 9: Coupled cluster CC2 energy : -124.4257032315605898 Iter. 10: Coupled cluster CC2 energy : -124.4257019405474409 Iter. 11: Coupled cluster CC2 energy : -124.4257014783409545 Iter. 12: Coupled cluster CC2 energy : -124.4257004369433588 Iter. 13: Coupled cluster CC2 energy : -124.4257000442422765 Iter. 14: Coupled cluster CC2 energy : -124.4256994455229233 Iter. 15: Coupled cluster CC2 energy : -124.4256992619738469 Iter. 16: Coupled cluster CC2 energy : -124.4256991592032762 Iter. 17: Coupled cluster CC2 energy : -124.4256991708155482 Iter. 18: Coupled cluster CC2 energy : -124.4256991771729872 CC2 energy converged to within 0.10D-07 is -124.425699177173 Final 2-norm of the CC vector function: 1.03543928D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0435631634 Total MP2 energy: -124.4120371170 Total CC2 energy: -124.4256991772 +--------------------------------------------+ ! 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.166 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1840567032 5.0084376667 2 0.1858083525 5.0561024695 3 0.3134932696 8.5305858057 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.241642473992812 @@ 1 2 -124.239890824664315 @@ 1 3 -124.112205907597229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1572 % Double Excitation Contribution : 13.8428 % ||T1||/||T2|| : 2.4948 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 | | 0.624198 | | 3 3 | 1 1 | 197 | | 0.624198 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.107314 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.181882 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.107314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.185642 Printed all double excitations greater than 0.074412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8881 % Double Excitation Contribution : 11.1119 % ||T1||/||T2|| : 2.8283 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 | | -0.643300 | | 3 3 | 1 1 | 197 | | 0.643300 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.071768 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.071768 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.109750 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.109750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.188561 Printed all double excitations greater than 0.066669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1408 % Double Excitation Contribution : 6.8592 % ||T1||/||T2|| : 3.6850 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 | | 0.868501 | | 1 1 | 2 3 | 112 | | 0.218109 | | 1 1 | 3 3 | 113 | | 0.255790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.067932 | | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.074263 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | -0.072395 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | -0.072395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193019 Printed all double excitations greater than 0.052380 -------------------------- 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.166 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1821375516 4.9562148966 2 0.1857388177 5.0542103311 3 0.2185411572 5.9468073954 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.243561625538163 @@ 1 2 -124.239960359475873 @@ 1 3 -124.207158019929835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6524 % Double Excitation Contribution (+/-): 2.2593 % / 2.0882 % ||T1||/||T2|| : 4.6906 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 | | 0.665996 | | 3 3 | 1 1 | 197 | | 0.665996 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.086665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.041702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3896 % Double Excitation Contribution (+/-): 1.4314 % / 3.1790 % ||T1||/||T2|| : 4.5486 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 | | -0.666566 | | 3 3 | 1 1 | 197 | | 0.666566 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.096003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9556 % Double Excitation Contribution (+/-): 0.3147 % / 0.7297 % ||T1||/||T2|| : 9.7337 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 | | 0.743344 | | 1 1 | 2 3 | 112 | | 0.436948 | | 1 1 | 3 3 | 113 | | 0.480728 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | -0.023149 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | -0.023149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020439 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1835554134 4.9947968785 2 0.2842189094 7.7339899437 3 0.3498374648 9.5195616657 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.242143763750704 @@ 2 2 -124.141480267761892 @@ 2 3 -124.075861712371619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1256 % Double Excitation Contribution : 7.8744 % ||T1||/||T2|| : 3.4204 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 | | 0.256867 | | 2 1 | 1 3 | 63 | | 0.883902 | | 2 1 | 2 3 | 64 | | -0.233084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.074125 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.073186 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.077631 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.058524 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.083545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191964 Printed all double excitations greater than 0.056123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0719 % Double Excitation Contribution : 9.9281 % ||T1||/||T2|| : 3.0120 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 | | 0.763151 | | 1 2 | 2 1 | 95 | | 0.421221 | | 1 2 | 3 1 | 96 | | 0.344011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.079563 | | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.074064 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.111016 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.094228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.189812 Printed all double excitations greater than 0.063018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7857 % Double Excitation Contribution : 7.2143 % ||T1||/||T2|| : 3.5863 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 | | 0.875654 | | 2 1 | 2 2 | 33 | | -0.205410 | | 2 1 | 1 3 | 63 | | -0.302170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.068794 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.057988 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077033 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.072013 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.087143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.192651 Printed all double excitations greater than 0.053719 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1081939296 2.9441065872 2 0.2671055578 7.2683119590 3 0.2765199444 7.5244904474 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.317505247586212 @@ 2 2 -124.158593619333516 @@ 2 3 -124.149179232822846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1644 % Double Excitation Contribution (+/-): 0.2020 % / 0.6336 % ||T1||/||T2|| : 10.8937 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 | | 0.918136 | | 2 1 | 2 3 | 64 | | -0.321422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.021991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9822 % Double Excitation Contribution (+/-): 0.7761 % / 2.2417 % ||T1||/||T2|| : 5.6689 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 | | -0.573032 | | 1 2 | 2 1 | 95 | | -0.307976 | | 1 2 | 3 1 | 96 | | -0.278830 | | 2 1 | 1 2 | 32 | | 0.627152 | | 2 1 | 2 2 | 33 | | -0.200891 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | -0.037241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.034744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6814 % Double Excitation Contribution (+/-): 0.8144 % / 2.5043 % ||T1||/||T2|| : 5.3975 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 | | 0.572804 | | 1 2 | 2 1 | 95 | | 0.329458 | | 1 2 | 3 1 | 96 | | 0.263375 | | 2 1 | 1 2 | 32 | | 0.625039 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.041171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036434 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1835554134 4.9947968785 2 0.2842189094 7.7339899437 3 0.3498374648 9.5195616657 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.242143763750704 @@ 3 2 -124.141480267761892 @@ 3 3 -124.075861712371633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1256 % Double Excitation Contribution : 7.8744 % ||T1||/||T2|| : 3.4204 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 | | 0.256867 | | 3 1 | 1 3 | 63 | | 0.883902 | | 3 1 | 2 3 | 64 | | -0.233084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.083545 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.058524 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.073186 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.077631 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.074125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191964 Printed all double excitations greater than 0.056123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0719 % Double Excitation Contribution : 9.9281 % ||T1||/||T2|| : 3.0120 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 | | 0.763151 | | 1 3 | 2 1 | 111 | | 0.421221 | | 1 3 | 3 1 | 112 | | 0.344011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.079563 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.074064 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.111016 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.094228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.189812 Printed all double excitations greater than 0.063018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7857 % Double Excitation Contribution : 7.2143 % ||T1||/||T2|| : 3.5863 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 | | 0.875654 | | 3 1 | 2 2 | 33 | | -0.205410 | | 3 1 | 1 3 | 63 | | -0.302170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.068794 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.057988 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077033 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.087143 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.072013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.192651 Printed all double excitations greater than 0.053719 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1081939296 2.9441065872 2 0.2671055578 7.2683119590 3 0.2765199444 7.5244904474 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.317505247586212 @@ 3 2 -124.158593619333516 @@ 3 3 -124.149179232822846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1644 % Double Excitation Contribution (+/-): 0.2020 % / 0.6336 % ||T1||/||T2|| : 10.8937 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 | | 0.918136 | | 3 1 | 2 3 | 64 | | -0.321422 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.021991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9822 % Double Excitation Contribution (+/-): 0.7761 % / 2.2417 % ||T1||/||T2|| : 5.6689 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 | | -0.573032 | | 1 3 | 2 1 | 111 | | -0.307976 | | 1 3 | 3 1 | 112 | | -0.278830 | | 3 1 | 1 2 | 32 | | 0.627152 | | 3 1 | 2 2 | 33 | | -0.200891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | -0.037241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.034744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6814 % Double Excitation Contribution (+/-): 0.8144 % / 2.5043 % ||T1||/||T2|| : 5.3975 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 | | 0.572804 | | 1 3 | 2 1 | 111 | | 0.329458 | | 1 3 | 3 1 | 112 | | 0.263375 | | 3 1 | 1 2 | 32 | | 0.625039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.041171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036434 ******************************************************************************* -------------------------- 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. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1858071116 5.0560687028 2 0.1877591576 5.1091865763 3 0.4304636847 11.7135127132 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.239892065570203 @@ 4 2 -124.237940019577906 @@ 4 3 -123.995235492459230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7466 % Double Excitation Contribution : 13.2534 % ||T1||/||T2|| : 2.5584 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 | | 0.635521 | | 3 2 | 1 1 | 49 | | 0.635490 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.112298 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.104537 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.104533 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.112302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.186276 Printed all double excitations greater than 0.072810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4589 % Double Excitation Contribution : 12.5411 % ||T1||/||T2|| : 2.6408 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 | | 0.638301 | | 3 2 | 1 1 | 49 | | -0.638280 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.071275 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.071277 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.100675 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.100679 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.100675 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.100679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.187039 Printed all double excitations greater than 0.070827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6166 % Double Excitation Contribution : 12.3834 % ||T1||/||T2|| : 2.6600 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 | | 0.633821 | | 3 2 | 2 1 | 50 | | 0.633514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.075132 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.106401 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.095939 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.075168 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.095982 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.106451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.187207 Printed all double excitations greater than 0.070380 ******************************************************************************* -------------------------- 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. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1857369871 5.0541605169 2 0.1875539409 5.1036023472 3 0.4310377274 11.7291332082 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.239962190114454 @@ 4 2 -124.238145236225762 @@ 4 3 -123.994661449811048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3894 % Double Excitation Contribution (+/-): 1.4315 % / 3.1792 % ||T1||/||T2|| : 4.5485 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 | | 0.666596 | | 3 2 | 1 1 | 49 | | 0.666535 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.050041 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.045958 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045954 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.050046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1229 % Double Excitation Contribution (+/-): 1.4530 % / 3.4241 % ||T1||/||T2|| : 4.4163 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 | | 0.665909 | | 3 2 | 1 1 | 49 | | -0.665844 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.056565 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.048415 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.048410 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.056569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.195062 Printed all double excitations greater than 0.044168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9902 % Double Excitation Contribution (+/-): 1.7264 % / 3.2834 % ||T1||/||T2|| : 4.3544 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 | | 0.660681 | | 3 2 | 2 1 | 50 | | 0.660842 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.055019 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.049565 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.049552 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.055005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044765 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 : -124.4256991771729872 Iter. 1: Coupled cluster CCSD energy : -124.4024716574137415 Iter. 2: Coupled cluster CCSD energy : -124.4122617159179640 Iter. 3: Coupled cluster CCSD energy : -124.4206210976245757 Iter. 4: Coupled cluster CCSD energy : -124.4198147888823200 Iter. 5: Coupled cluster CCSD energy : -124.4200271549066485 Iter. 6: Coupled cluster CCSD energy : -124.4198214155418185 Iter. 7: Coupled cluster CCSD energy : -124.4197172939843483 Iter. 8: Coupled cluster CCSD energy : -124.4197123722751002 Iter. 9: Coupled cluster CCSD energy : -124.4197214948744374 Iter. 10: Coupled cluster CCSD energy : -124.4197174592513164 Iter. 11: Coupled cluster CCSD energy : -124.4197187764866044 Iter. 12: Coupled cluster CCSD energy : -124.4197186472450909 Iter. 13: Coupled cluster CCSD energy : -124.4197188611531288 Iter. 14: Coupled cluster CCSD energy : -124.4197183697335447 Iter. 15: Coupled cluster CCSD energy : -124.4197183185895028 Iter. 16: Coupled cluster CCSD energy : -124.4197184103547329 Iter. 17: Coupled cluster CCSD energy : -124.4197184008128545 CCSD energy converged to within 0.10D-07 is -124.419718400813 Final 2-norm of the CC vector function: 2.24297634D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0435631634 Total RSTAR energy: -124.4256991772 Total CCSD energy: -124.4197184008 +--------------------------------------------+ ! 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 0.2322101767 6.3187603356 2 0.2449456967 6.6653114645 3 0.3318505669 9.0301132763 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.187508224116016 @@ 1 2 -124.174772704076275 @@ 1 3 -124.087867833907765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9958 % Double Excitation Contribution : 8.0042 % ||T1||/||T2|| : 3.3902 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 | | -0.656244 | | 3 3 | 1 1 | 197 | | 0.656244 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.061020 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.066488 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.061020 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.066488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.191829 Printed all double excitations greater than 0.056584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9896 % Double Excitation Contribution : 8.0104 % ||T1||/||T2|| : 3.3888 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 | | 0.301944 | | 2 2 | 1 1 | 166 | | 0.594615 | | 3 3 | 1 1 | 197 | | 0.594615 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.075606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8967 Printed all single excitations greater than 0.191822 Printed all double excitations greater than 0.056605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7948 % Double Excitation Contribution : 8.2052 % ||T1||/||T2|| : 3.3448 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 | | 0.801190 | | 1 1 | 3 3 | 113 | | 0.214848 | | 2 2 | 1 1 | 166 | | -0.278246 | | 3 3 | 1 1 | 197 | | -0.278246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.060689 | | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.074777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.191619 Printed all double excitations greater than 0.057289 -------------------------- 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 0.2169774225 5.9042560074 2 0.2236908616 6.0869379798 3 0.2288559792 6.2274879778 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.202740978353532 @@ 1 2 -124.196027539191547 @@ 1 3 -124.190862421647623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5637 % Double Excitation Contribution (+/-): 0.4769 % / 0.9594 % ||T1||/||T2|| : 8.2839 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 | | 0.668024 | | 1 1 | 2 3 | 112 | | 0.383802 | | 1 1 | 3 3 | 113 | | 0.447824 | | 2 2 | 1 1 | 166 | | -0.276695 | | 3 3 | 1 1 | 197 | | -0.276695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | -0.006078 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.006907 | | 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.011524 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.013361 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.010510 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.013216 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (-) 6611 | 0.005463 | | 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.005774 | | 1 1 1 1 | 8 1 3 2 | 118 56 | (-) 6959 | 0.005204 | | 1 1 1 1 | 15 1 3 2 | 125 56 | (-) 7806 | 0.006223 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.006618 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.007440 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.008961 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.013971 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.007222 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | 0.007549 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (+) 6728 | -0.005988 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.004936 | | 1 1 1 1 | 11 3 3 2 | 121 58 | (-) 7318 | -0.005115 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005084 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | 0.005962 | | 1 1 1 1 | 1 8 3 2 | 111 63 | (-) 6168 | -0.004987 | | 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | -0.005151 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.007426 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.009623 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.007410 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007410 | | 1 1 1 1 | 13 1 3 3 | 123 111 | (-) 7614 | -0.007933 | | 1 1 1 1 | 15 1 3 3 | 125 111 | (-) 7861 | 0.004929 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.004856 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | -0.005165 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.006149 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.005988 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.009670 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | -0.017217 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | -0.010342 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | -0.008206 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | -0.005618 | | 2 1 2 1 | 5 1 1 2 | 170 56 | (+) 14421 | 0.006799 | | 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | 0.008553 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.005507 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.010225 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.013818 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | -0.006306 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005963 | | 2 1 2 1 | 1 8 1 2 | 166 63 | (+) 13758 | -0.006164 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.016369 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.009042 | | 2 1 2 1 | 3 1 1 3 | 168 111 | (-) 14139 | -0.005963 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | -0.010862 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.008947 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.004948 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.016794 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.010604 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (+) 13974 | 0.005914 | | 2 1 2 1 | 1 6 1 3 | 166 116 | (-) 13811 | -0.005823 | | 2 1 2 1 | 1 8 1 3 | 166 118 | (-) 13813 | 0.005852 | | 2 1 2 1 | 1 13 1 3 | 166 123 | (-) 13818 | -0.006091 | | 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | 0.005303 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | -0.017217 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | -0.010342 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | -0.008206 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | -0.005618 | | 3 1 3 1 | 5 1 1 2 | 201 56 | (+) 20156 | 0.006799 | | 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | 0.008553 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.005507 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.010225 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.013818 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | -0.006306 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005963 | | 3 1 3 1 | 1 8 1 2 | 197 63 | (+) 19369 | -0.006164 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.016369 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.009042 | | 3 1 3 1 | 3 1 1 3 | 199 111 | (-) 19812 | -0.005963 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | -0.010862 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.008947 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.004948 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.016794 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.010604 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (+) 19616 | 0.005914 | | 3 1 3 1 | 1 6 1 3 | 197 116 | (-) 19422 | -0.005823 | | 3 1 3 1 | 1 8 1 3 | 197 118 | (-) 19424 | 0.005852 | | 3 1 3 1 | 1 13 1 3 | 197 123 | (-) 19429 | -0.006091 | | 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | 0.005303 | | 2 2 2 2 | 3 1 1 1 | 168 166 | (-) 14194 | 0.006026 | | 2 2 2 2 | 5 1 1 1 | 170 166 | (-) 14531 | -0.008591 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.015921 | | 3 2 3 2 | 3 1 1 1 | 199 166 | (+) 19867 | 0.005855 | | 3 2 3 2 | 5 1 1 1 | 201 166 | (+) 20266 | -0.005796 | | 3 2 3 2 | 5 1 1 1 | 201 166 | (-) 20266 | -0.006277 | | 3 2 3 2 | 1 3 1 1 | 197 168 | (+) 19474 | 0.005855 | | 3 2 3 2 | 1 5 1 1 | 197 170 | (+) 19476 | -0.005796 | | 3 2 3 2 | 1 5 1 1 | 197 170 | (-) 19476 | 0.006277 | | 3 3 3 3 | 3 1 1 1 | 199 197 | (-) 19898 | 0.006026 | | 3 3 3 3 | 5 1 1 1 | 201 197 | (-) 20297 | -0.008591 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.009686 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.005448 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.012035 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.008846 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.006386 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006298 | | 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005323 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | -0.006576 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.006042 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.009648 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.005938 | | 1 2 2 1 | 1 1 1 2 | 94 32 | (-) 30281 | 0.006088 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.008120 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.005145 | | 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | 0.005708 | | 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | 0.005708 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.009686 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.005448 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.012035 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.008846 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.006386 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006298 | | 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005323 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | -0.006576 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.006042 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.009648 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.005938 | | 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | 0.005708 | | 1 3 3 1 | 1 1 1 2 | 110 32 | (-) 45435 | 0.006088 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.008120 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.005145 | | 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | -0.005708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.004794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6801 % Double Excitation Contribution (+/-): 0.7528 % / 1.5671 % ||T1||/||T2|| : 6.4888 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 | | 0.395134 | | 1 1 | 2 3 | 112 | | 0.226528 | | 1 1 | 3 3 | 113 | | 0.257945 | | 2 2 | 1 1 | 166 | | 0.570398 | | 3 3 | 1 1 | 197 | | 0.570398 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.031658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1105 % Double Excitation Contribution (+/-): 0.8624 % / 2.0271 % ||T1||/||T2|| : 5.7972 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 | | -0.673504 | | 3 3 | 1 1 | 197 | | 0.673504 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.034764 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.034764 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.044248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033997 ******************************************************************************* -------------------------- 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 0.1941900879 5.2841810923 2 0.2915876417 7.9345033503 3 0.3537828205 9.6269202562 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.225528312885913 @@ 2 2 -124.128130759070416 @@ 2 3 -124.065935580286009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4107 % Double Excitation Contribution : 7.5893 % ||T1||/||T2|| : 3.4895 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 | | 0.214616 | | 2 1 | 1 3 | 63 | | 0.894271 | | 2 1 | 2 3 | 64 | | -0.238944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 32 1 2 | 26 87 | 14130 | 0.058869 | | 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.060501 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.090804 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.058761 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.094300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0342 % Double Excitation Contribution : 8.9658 % ||T1||/||T2|| : 3.1865 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 | | 0.744473 | | 1 2 | 2 1 | 95 | | 0.403745 | | 1 2 | 3 1 | 96 | | 0.402852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.090062 | | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.081935 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.062438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.190824 Printed all double excitations greater than 0.059886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9755 % Double Excitation Contribution : 13.0245 % ||T1||/||T2|| : 2.5842 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 | | 0.867118 | | 2 1 | 2 2 | 33 | | -0.199473 | | 2 1 | 1 3 | 63 | | -0.222756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.169785 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.121574 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.157425 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.080439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.186521 Printed all double excitations greater than 0.072179 ******************************************************************************* -------------------------- 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 0.1174175551 3.1950942039 2 0.2740402005 7.4570131850 3 0.2864185450 7.7938450726 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.302300845745449 @@ 2 2 -124.145678200303976 @@ 2 3 -124.133299855823694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1893 % Double Excitation Contribution (+/-): 0.1208 % / 0.6899 % ||T1||/||T2|| : 11.0612 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 | | 0.915328 | | 2 1 | 2 3 | 64 | | -0.321116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.021618 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.023381 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.019073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5373 % Double Excitation Contribution (+/-): 0.3837 % / 2.0789 % ||T1||/||T2|| : 6.2934 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 | | -0.671893 | | 1 2 | 2 1 | 95 | | -0.363444 | | 1 2 | 3 1 | 96 | | -0.378571 | | 2 1 | 1 2 | 32 | | 0.437126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032946 | | 2 1 1 1 | 4 20 3 3 | 66 130 | (-) 21222 | 0.031828 | | 2 1 1 1 | 6 20 3 3 | 68 130 | (-) 21224 | 0.033095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197522 Printed all double excitations greater than 0.031386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8939 % Double Excitation Contribution (+/-): 0.4226 % / 2.6835 % ||T1||/||T2|| : 5.5853 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 | | 0.401109 | | 1 2 | 2 1 | 95 | | 0.227709 | | 1 2 | 3 1 | 96 | | 0.214078 | | 2 1 | 1 2 | 32 | | 0.776800 | | 2 1 | 2 2 | 33 | | -0.240308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.047702 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.049038 | | 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | -0.042603 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.043536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035248 ******************************************************************************* -------------------------- 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 0.1941900879 5.2841810923 2 0.2915876417 7.9345033503 3 0.3537828205 9.6269202562 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.225528312885928 @@ 3 2 -124.128130759070416 @@ 3 3 -124.065935580286009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4107 % Double Excitation Contribution : 7.5893 % ||T1||/||T2|| : 3.4895 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 | | 0.214616 | | 3 1 | 1 3 | 63 | | 0.894271 | | 3 1 | 2 3 | 64 | | -0.238944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 1 2 | 26 87 | 14130 | 0.058869 | | 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.060501 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.090804 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.058761 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.094300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0342 % Double Excitation Contribution : 8.9658 % ||T1||/||T2|| : 3.1865 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 | | 0.744473 | | 1 3 | 2 1 | 111 | | 0.403745 | | 1 3 | 3 1 | 112 | | 0.402852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.090062 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.081935 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.062438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.190824 Printed all double excitations greater than 0.059886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9755 % Double Excitation Contribution : 13.0245 % ||T1||/||T2|| : 2.5842 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 | | 0.867118 | | 3 1 | 2 2 | 33 | | -0.199473 | | 3 1 | 1 3 | 63 | | -0.222756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.169785 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.121574 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.157425 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.080439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.186521 Printed all double excitations greater than 0.072179 ******************************************************************************* -------------------------- 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 0.1174175551 3.1950942039 2 0.2740402005 7.4570131850 3 0.2864185450 7.7938450726 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.302300845745464 @@ 3 2 -124.145678200303990 @@ 3 3 -124.133299855823708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1893 % Double Excitation Contribution (+/-): 0.1208 % / 0.6899 % ||T1||/||T2|| : 11.0612 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 | | 0.915328 | | 3 1 | 2 3 | 64 | | -0.321116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.021618 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.023381 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.019073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5373 % Double Excitation Contribution (+/-): 0.3837 % / 2.0789 % ||T1||/||T2|| : 6.2934 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 | | -0.671893 | | 1 3 | 2 1 | 111 | | -0.363444 | | 1 3 | 3 1 | 112 | | -0.378571 | | 3 1 | 1 2 | 32 | | 0.437126 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032946 | | 3 1 1 1 | 28 42 3 3 | 90 152 | (-) 24854 | 0.031828 | | 3 1 1 1 | 30 42 3 3 | 92 152 | (-) 24856 | 0.033095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197522 Printed all double excitations greater than 0.031386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8939 % Double Excitation Contribution (+/-): 0.4226 % / 2.6835 % ||T1||/||T2|| : 5.5853 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 | | 0.401109 | | 1 3 | 2 1 | 111 | | 0.227709 | | 1 3 | 3 1 | 112 | | 0.214078 | | 3 1 | 1 2 | 32 | | 0.776800 | | 3 1 | 2 2 | 33 | | -0.240308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.047702 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.049038 | | 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | -0.042603 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.043536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035248 ******************************************************************************* -------------------------- 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 0.2322108704 6.3187792131 2 0.2339290461 6.3655331508 3 0.4155109505 11.3066281164 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.187507530377729 @@ 4 2 -124.185789354731725 @@ 4 3 -124.004207450354158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3651 % Double Excitation Contribution : 8.6349 % ||T1||/||T2|| : 3.2528 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 | | 0.653981 | | 3 2 | 1 1 | 49 | | 0.653981 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.060810 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.066245 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.060810 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.066245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.191170 Printed all double excitations greater than 0.058770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0832 % Double Excitation Contribution : 7.9168 % ||T1||/||T2|| : 3.4105 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 | | 0.656637 | | 3 2 | 1 1 | 49 | | -0.656638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.061363 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.066800 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.061363 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.066800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.191920 Printed all double excitations greater than 0.056274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2518 % Double Excitation Contribution : 87.7482 % ||T1||/||T2|| : 0.3737 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 | | -0.317827 | | 4 1 | 2 3 | 34 | | -0.107710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.247904 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.247904 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.753333 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.236965 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.236965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.070005 Printed all double excitations greater than 0.187348 ******************************************************************************* -------------------------- 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 0.2288542269 6.2274402952 2 0.2322797669 6.3206539800 3 0.3928594921 10.6902505791 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.190864173950018 @@ 4 2 -124.187438633962060 @@ 4 3 -124.026858908749958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1104 % Double Excitation Contribution (+/-): 0.8623 % / 2.0273 % ||T1||/||T2|| : 5.7971 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 | | 0.673505 | | 3 2 | 1 1 | 49 | | 0.673505 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.034767 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.034767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8686 % Double Excitation Contribution (+/-): 0.8644 % / 2.2669 % ||T1||/||T2|| : 5.5619 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 | | 0.673415 | | 3 2 | 1 1 | 49 | | -0.673415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.009432 | | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.018932 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.018932 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.018950 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.007612 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.007612 | | 4 2 2 1 | 4 1 1 2 | 97 32 | (-) 5181 | -0.007404 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | 0.009453 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.010454 | | 4 2 2 1 | 10 1 1 3 | 103 63 | (-) 10271 | -0.007342 | | 1 2 3 1 | 40 1 1 2 | 149 32 | (-) 5233 | -0.007404 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.010454 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007342 | | 3 1 1 2 | 1 1 2 1 | 32 94 | (-) 15284 | -0.007404 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010454 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007342 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.009453 | | 3 1 1 2 | 1 20 2 1 | 32 113 | (-) 18400 | 0.007404 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.010454 | | 3 1 1 2 | 1 26 3 1 | 63 119 | (-) 19415 | 0.007342 | | 4 1 1 1 | 7 45 1 2 | 7 100 | (-) 37793 | -0.007356 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.030884 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.032103 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.023023 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.026100 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.031620 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.034754 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008984 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.012660 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.010894 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.014431 | | 4 1 1 1 | 3 46 2 2 | 19 101 | (-) 37915 | -0.010836 | | 4 1 1 1 | 5 46 2 2 | 21 101 | (-) 37917 | 0.007712 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (+) 38131 | 0.009211 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.011408 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.007980 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.007985 | | 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.007965 | | 4 1 1 1 | 4 54 1 3 | 4 164 | (-) 44830 | 0.007356 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.030884 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.032103 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.023023 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.026100 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.031620 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.034754 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.008984 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.012660 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.010894 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.014431 | | 4 1 1 1 | 16 55 1 3 | 16 165 | (-) 44952 | 0.010836 | | 4 1 1 1 | 2 55 2 3 | 18 165 | (-) 44954 | -0.007712 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.008428 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.014206 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.010271 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.015229 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.009745 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.012281 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.028673 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.018089 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.021928 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.009267 | | 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | 0.010353 | | 3 1 2 1 | 21 47 1 2 | 69 102 | (-) 38075 | -0.007343 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.008428 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.014206 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.010271 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.015229 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.009745 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.012281 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.021185 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014495 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.015993 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.007410 | | 3 1 2 1 | 21 55 1 3 | 69 165 | (-) 45005 | -0.007623 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.021185 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.010627 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014495 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.012972 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.015993 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.007410 | | 2 1 3 1 | 24 46 1 2 | 103 101 | (-) 37999 | 0.007623 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.028673 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.018089 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.021928 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.009267 | | 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | -0.010353 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (+) 45168 | -0.009211 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.011408 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007980 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.007985 | | 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | -0.007965 | | 3 2 2 2 | 18 1 1 1 | 66 166 | (-) 45112 | 0.007343 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.010627 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.012972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196844 Printed all double excitations greater than 0.007078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9339 % Double Excitation Contribution (+/-): 5.2828 % / 91.7833 % ||T1||/||T2|| : 0.1739 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 | | 0.118453 | | 3 2 | 1 1 | 49 | | -0.118453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.211672 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.211672 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.785660 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.264426 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.264426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.034257 Printed all double excitations greater than 0.197044 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 : -124.4197184008128545 Iter. 1: Coupled cluster CC3 energy : -124.4396723780004521 Iter. 2: Coupled cluster CC3 energy : -124.4383705388691652 Iter. 3: Coupled cluster CC3 energy : -124.4398213989969690 Iter. 4: Coupled cluster CC3 energy : -124.4407079232600353 Iter. 5: Coupled cluster CC3 energy : -124.4407687996292395 Iter. 6: Coupled cluster CC3 energy : -124.4406707117499025 Iter. 7: Coupled cluster CC3 energy : -124.4407042172278608 Iter. 8: Coupled cluster CC3 energy : -124.4407039099069294 Iter. 9: Coupled cluster CC3 energy : -124.4407036091129442 Iter. 10: Coupled cluster CC3 energy : -124.4407051386261571 Iter. 11: Coupled cluster CC3 energy : -124.4407054916780737 Iter. 12: Coupled cluster CC3 energy : -124.4407054712294354 Iter. 13: Coupled cluster CC3 energy : -124.4407054799233947 CC3 energy converged to within 0.10D-07 is -124.440705479923 Final 2-norm of the CC vector function: 1.31479501D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0435631634 Total RSTAR energy: -124.4197184008 Total CC3 energy: -124.4407054799 +--------------------------------------------+ ! 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= 0.331851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1981235787 5.3912168206 2 0.1993152874 5.4236448637 3 0.3195698445 8.6959378219 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.242581901240982 @@ 1 2 -124.241390192548550 @@ 1 3 -124.121135635377073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5896 % Double Excitation Contribution : 24.4104 % ||T1||/||T2|| : 1.7597 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 | | 0.190076 | | 2 2 | 1 1 | 166 | | 0.555591 | | 3 3 | 1 1 | 197 | | 0.555591 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.098854 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.098854 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.130771 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.251882 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.130771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8779 Printed all single excitations greater than 0.173885 Printed all double excitations greater than 0.098814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3945 % Double Excitation Contribution : 18.6055 % ||T1||/||T2|| : 2.0916 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 | | -0.612704 | | 3 3 | 1 1 | 197 | | 0.612704 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.108891 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.107443 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.108891 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.107443 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.129096 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.129096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.180438 Printed all double excitations greater than 0.086268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7704 % Double Excitation Contribution : 13.2296 % ||T1||/||T2|| : 2.5610 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 | | 0.844533 | | 1 1 | 3 3 | 113 | | 0.248869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.096123 | | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.106003 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | -0.076152 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | -0.076152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8985 Printed all single excitations greater than 0.186301 Printed all double excitations greater than 0.072745 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= 0.319570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198835 5.410565 2 0.199702 5.434175 3 0.319702 8.699532 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= 0.319702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198828 5.410372 2 0.199700 5.434110 3 0.319702 8.699523 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.121003882111950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8960 % Double Excitation Contribution : 24.1040 % ||T1||/||T2|| : 1.7745 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 | | 0.190914 | | 2 2 | 1 1 | 166 | | 0.556734 | | 3 3 | 1 1 | 197 | | 0.556734 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.129654 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.249178 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.129654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8672 Printed all single excitations greater than 0.174237 Printed all double excitations greater than 0.098192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5369 % Double Excitation Contribution : 18.4631 % ||T1||/||T2|| : 2.1015 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 | | -0.613288 | | 3 3 | 1 1 | 197 | | 0.613288 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.108383 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.107070 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.108383 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.107070 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.128142 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.128142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9119 Printed all single excitations greater than 0.180596 Printed all double excitations greater than 0.085937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8320 % Double Excitation Contribution : 13.1680 % ||T1||/||T2|| : 2.5679 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 | | 0.844448 | | 1 1 | 3 3 | 113 | | 0.248595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.095758 | | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.105725 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | -0.075775 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | -0.075775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8982 Printed all single excitations greater than 0.186367 Printed all double excitations greater than 0.072576 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= 0.199700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203079 5.526068 2 0.204829 5.573686 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= 0.204829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202951 5.522565 2 0.204601 5.567481 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= 0.204601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202954 5.522647 2 0.204610 5.567713 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.236095794680168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7183 % Double Excitation Contribution : 17.2817 % ||T1||/||T2|| : 2.1878 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 | | -0.618108 | | 3 3 | 1 1 | 197 | | 0.618108 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.103920 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.103764 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.103920 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.103764 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.120296 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.120296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.181899 Printed all double excitations greater than 0.083143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3318 % Double Excitation Contribution : 21.6682 % ||T1||/||T2|| : 1.9013 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 | | 0.198185 | | 2 2 | 1 1 | 166 | | 0.565598 | | 3 3 | 1 1 | 197 | | 0.565598 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.120411 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.227144 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.120411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8716 Printed all single excitations greater than 0.177011 Printed all double excitations greater than 0.093098 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202994 5.523753 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.237711276617617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7343 % Double Excitation Contribution : 17.2657 % ||T1||/||T2|| : 2.1890 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 | | -0.618167 | | 3 3 | 1 1 | 197 | | 0.618167 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.103875 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.103721 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.103875 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.103721 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.120177 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.120177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9145 Printed all single excitations greater than 0.181917 Printed all double excitations greater than 0.083104 -------------------------- 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= 0.228856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1982490673 5.3946315386 2 0.2022293182 5.5029396772 3 0.2185760190 5.9477560331 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.242456412660374 @@ 1 2 -124.238476161680310 @@ 1 3 -124.222129460887587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6631 % Double Excitation Contribution (+/-): 3.8942 % / 3.4426 % ||T1||/||T2|| : 3.5538 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 | | 0.650298 | | 3 3 | 1 1 | 197 | | 0.650298 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.056843 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.056843 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.112282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3349 % Double Excitation Contribution (+/-): 2.2938 % / 5.3712 % ||T1||/||T2|| : 3.4708 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 | | -0.652735 | | 3 3 | 1 1 | 197 | | 0.652735 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.055632 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.055847 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.055516 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.055632 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | -0.055847 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.055516 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.119395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.192182 Printed all double excitations greater than 0.055372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1655 % Double Excitation Contribution (+/-): 0.3942 % / 1.4404 % ||T1||/||T2|| : 7.3150 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 | | 0.739593 | | 1 1 | 2 3 | 112 | | 0.422468 | | 1 1 | 3 3 | 113 | | 0.483953 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | -0.031296 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | -0.031296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027089 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= 0.218576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198443 5.399913 2 0.202455 5.509086 3 0.218618 5.948909 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.222087078178816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7171 % Double Excitation Contribution (+/-): 3.8567 % / 3.4262 % ||T1||/||T2|| : 3.5680 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 | | 0.650454 | | 3 3 | 1 1 | 197 | | 0.650454 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.056642 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.056642 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.111376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.192579 Printed all double excitations greater than 0.053974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3891 % Double Excitation Contribution (+/-): 2.2783 % / 5.3327 % ||T1||/||T2|| : 3.4841 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 | | -0.652959 | | 3 3 | 1 1 | 197 | | 0.652959 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.055398 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.055678 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.055383 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.055398 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | -0.055678 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.055383 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.118550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.192238 Printed all double excitations greater than 0.055176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1685 % Double Excitation Contribution (+/-): 0.3929 % / 1.4386 % ||T1||/||T2|| : 7.3212 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 | | 0.739562 | | 1 1 | 2 3 | 112 | | 0.422452 | | 1 1 | 3 3 | 113 | | 0.483915 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | -0.031249 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | -0.031249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027067 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= 0.202455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198776 5.408959 2 0.202812 5.518795 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= 0.202812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198780 5.409074 2 0.202816 5.518912 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.237889182980453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8000 % Double Excitation Contribution (+/-): 3.7997 % / 3.4003 % ||T1||/||T2|| : 3.5901 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 | | 0.650774 | | 3 3 | 1 1 | 197 | | 0.650774 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.056304 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.056304 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.110054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.192665 Printed all double excitations greater than 0.053666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4713 % Double Excitation Contribution (+/-): 2.2552 % / 5.2735 % ||T1||/||T2|| : 3.5046 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 | | -0.653299 | | 3 3 | 1 1 | 197 | | 0.653299 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.055055 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.055381 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.055152 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.055055 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | -0.055381 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.055152 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.117321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.192324 Printed all double excitations greater than 0.054877 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198834 5.410552 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.241871344421213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8182 % Double Excitation Contribution (+/-): 3.7872 % / 3.3946 % ||T1||/||T2|| : 3.5950 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 | | 0.650833 | | 3 3 | 1 1 | 197 | | 0.650833 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.056238 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.056238 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.109749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.192684 Printed all double excitations greater than 0.053598 ******************************************************************************* -------------------------- 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= 0.353783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1874099466 5.0996840628 2 0.2798586940 7.6153424460 3 0.3301677330 8.9843210365 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.253295533283037 @@ 2 2 -124.160846785957546 @@ 2 3 -124.110537746918268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3309 % Double Excitation Contribution : 12.6691 % ||T1||/||T2|| : 2.6255 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 | | 0.231675 | | 2 1 | 1 3 | 63 | | 0.863340 | | 2 1 | 2 3 | 64 | | -0.232480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.078010 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.075793 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.115493 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.073247 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.116364 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.083136 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.081941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.186902 Printed all double excitations greater than 0.071187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4998 % Double Excitation Contribution : 18.5002 % ||T1||/||T2|| : 2.0989 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 | | 0.704324 | | 1 2 | 2 1 | 95 | | 0.365242 | | 1 2 | 3 1 | 96 | | 0.389847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.136727 | | 2 1 1 1 | 5 20 3 3 | 67 130 | 21223 | 0.086693 | | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.117928 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.119729 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.107767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.180555 Printed all double excitations greater than 0.086024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2469 % Double Excitation Contribution : 28.7531 % ||T1||/||T2|| : 1.5741 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 | | 0.755702 | | 2 1 | 2 2 | 33 | | -0.171507 | | 2 1 | 1 3 | 63 | | -0.272261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.224525 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.164457 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.193251 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.169209 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.213680 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.110054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.168816 Printed all double excitations greater than 0.107244 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= 0.330168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187613 5.105210 2 0.280151 7.623288 3 0.330772 9.000767 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= 0.330772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187607 5.105043 2 0.280142 7.623051 3 0.330757 9.000351 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.109948657952998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4626 % Double Excitation Contribution : 12.5374 % ||T1||/||T2|| : 2.6412 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 | | 0.231236 | | 2 1 | 1 3 | 63 | | 0.864171 | | 2 1 | 2 3 | 64 | | -0.232648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.077018 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074448 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.115023 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.072966 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.115986 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.081905 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.081120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.187043 Printed all double excitations greater than 0.070816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7232 % Double Excitation Contribution : 18.2768 % ||T1||/||T2|| : 2.1146 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 | | 0.705351 | | 1 2 | 2 1 | 95 | | 0.366089 | | 1 2 | 3 1 | 96 | | 0.390300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.135952 | | 2 1 1 1 | 5 20 3 3 | 67 130 | 21223 | 0.086269 | | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.117374 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.118523 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.106360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.180802 Printed all double excitations greater than 0.085503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6308 % Double Excitation Contribution : 28.3692 % ||T1||/||T2|| : 1.5890 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 | | 0.758405 | | 2 1 | 2 2 | 33 | | -0.172174 | | 2 1 | 1 3 | 63 | | -0.271940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.224660 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.164399 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.193522 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.165804 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.210237 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.108365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.169270 Printed all double excitations greater than 0.106525 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= 0.280142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188019 5.116244 2 0.280732 7.639101 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= 0.280732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188013 5.116094 2 0.280724 7.638893 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.159981310442092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7205 % Double Excitation Contribution : 12.2795 % ||T1||/||T2|| : 2.6728 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 | | 0.230266 | | 2 1 | 1 3 | 63 | | 0.865838 | | 2 1 | 2 3 | 64 | | -0.232938 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.075087 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.071784 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.114084 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.072406 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.115223 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.079486 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.079488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.187318 Printed all double excitations greater than 0.070084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1656 % Double Excitation Contribution : 17.8344 % ||T1||/||T2|| : 2.1464 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 | | 0.707350 | | 1 2 | 2 1 | 95 | | 0.367930 | | 1 2 | 3 1 | 96 | | 0.391114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.134363 | | 2 1 1 1 | 5 20 3 3 | 67 130 | 21223 | 0.085428 | | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.116235 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.116107 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.103596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.181291 Printed all double excitations greater than 0.084462 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188700 5.134793 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188695 5.134647 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.252010655330864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1284 % Double Excitation Contribution : 11.8716 % ||T1||/||T2|| : 2.7246 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 | | 0.228831 | | 2 1 | 1 3 | 63 | | 0.868438 | | 2 1 | 2 3 | 64 | | -0.233422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.071940 | | 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.069118 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.112537 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071482 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113959 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.075663 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.076815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.187753 Printed all double excitations greater than 0.068910 ******************************************************************************* -------------------------- 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= 0.286419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1189539214 3.2369008586 2 0.2626213480 7.1462904025 3 0.2732481901 7.4354614864 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.321751558518770 @@ 2 2 -124.178084131912726 @@ 2 3 -124.167457289789098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5947 % Double Excitation Contribution (+/-): 0.2587 % / 1.1466 % ||T1||/||T2|| : 8.3762 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 | | 0.916498 | | 2 1 | 2 3 | 64 | | -0.316125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024769 | | 2 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027637 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027961 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.031294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7294 % Double Excitation Contribution (+/-): 1.2544 % / 6.0162 % ||T1||/||T2|| : 3.5713 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 | | -0.391652 | | 1 2 | 2 1 | 95 | | -0.200804 | | 1 2 | 3 1 | 96 | | -0.228513 | | 2 1 | 1 2 | 32 | | 0.761520 | | 2 1 | 2 2 | 33 | | -0.243294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.084353 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.074132 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.068042 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.082150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8260 % Double Excitation Contribution (+/-): 1.0698 % / 5.1041 % ||T1||/||T2|| : 3.8983 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 | | 0.664737 | | 1 2 | 2 1 | 95 | | 0.351400 | | 1 2 | 3 1 | 96 | | 0.373551 | | 2 1 | 1 2 | 32 | | 0.434707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.052341 | | 2 1 1 1 | 4 20 3 3 | 66 130 | (-) 21222 | -0.051183 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.053515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.193728 Printed all double excitations greater than 0.049695 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= 0.273248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118978 3.237558 2 0.262841 7.152274 3 0.273411 7.439905 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= 0.273411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118978 3.237565 2 0.262842 7.152290 3 0.273412 7.439930 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.167293066676649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6024 % Double Excitation Contribution (+/-): 0.2567 % / 1.1409 % ||T1||/||T2|| : 8.3995 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 | | 0.916491 | | 2 1 | 2 3 | 64 | | -0.316149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024622 | | 2 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027575 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027916 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.031102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8320 % Double Excitation Contribution (+/-): 1.2300 % / 5.9380 % ||T1||/||T2|| : 3.5987 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 | | -0.396614 | | 1 2 | 2 1 | 95 | | -0.203459 | | 1 2 | 3 1 | 96 | | -0.231318 | | 2 1 | 1 2 | 32 | | 0.758436 | | 2 1 | 2 2 | 33 | | -0.242361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.083744 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.073660 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.066612 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.080697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.192699 Printed all double excitations greater than 0.053546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8616 % Double Excitation Contribution (+/-): 1.0587 % / 5.0797 % ||T1||/||T2|| : 3.9104 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 | | 0.662205 | | 1 2 | 2 1 | 95 | | 0.350264 | | 1 2 | 3 1 | 96 | | 0.371958 | | 2 1 | 1 2 | 32 | | 0.440458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.052190 | | 2 1 1 1 | 4 20 3 3 | 66 130 | (-) 21222 | -0.050781 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.053017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.193764 Printed all double excitations greater than 0.049551 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= 0.262842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118995 3.238018 2 0.263005 7.156742 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= 0.263005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118995 3.238024 2 0.263006 7.156759 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 -124.177699431616858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6083 % Double Excitation Contribution (+/-): 0.2551 % / 1.1366 % ||T1||/||T2|| : 8.4175 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 | | 0.916482 | | 2 1 | 2 3 | 64 | | -0.316184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024515 | | 2 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027527 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027881 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.030948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9068 % Double Excitation Contribution (+/-): 1.2102 % / 5.8829 % ||T1||/||T2|| : 3.6191 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 | | -0.400063 | | 1 2 | 2 1 | 95 | | -0.205361 | | 1 2 | 3 1 | 96 | | -0.233237 | | 2 1 | 1 2 | 32 | | 0.756271 | | 2 1 | 2 2 | 33 | | -0.241723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.083480 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.073427 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.065474 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.079488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192776 Printed all double excitations greater than 0.053266 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119227 3.244336 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119227 3.244343 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 -124.321478055855138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6804 % Double Excitation Contribution (+/-): 0.2371 % / 1.0825 % ||T1||/||T2|| : 8.6475 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 | | 0.916375 | | 2 1 | 2 3 | 64 | | -0.316597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.023235 | | 2 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.026935 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027453 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.028901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022975 ******************************************************************************* -------------------------- 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= 0.353783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1874099466 5.0996840628 2 0.2798586940 7.6153424460 3 0.3301677330 8.9843210365 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.253295533283051 @@ 3 2 -124.160846785957531 @@ 3 3 -124.110537746918283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3309 % Double Excitation Contribution : 12.6691 % ||T1||/||T2|| : 2.6255 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 | | 0.231675 | | 3 1 | 1 3 | 63 | | 0.863340 | | 3 1 | 2 3 | 64 | | -0.232480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.081941 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083136 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.115493 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.073247 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.116364 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.078010 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.075793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.186902 Printed all double excitations greater than 0.071187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4998 % Double Excitation Contribution : 18.5002 % ||T1||/||T2|| : 2.0989 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 | | 0.704324 | | 1 3 | 2 1 | 111 | | 0.365242 | | 1 3 | 3 1 | 112 | | 0.389847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.136727 | | 3 1 1 1 | 29 42 3 3 | 91 152 | 24855 | 0.086693 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.117928 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.119729 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.107767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.180555 Printed all double excitations greater than 0.086024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2469 % Double Excitation Contribution : 28.7531 % ||T1||/||T2|| : 1.5741 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 | | 0.755702 | | 3 1 | 2 2 | 33 | | -0.171507 | | 3 1 | 1 3 | 63 | | -0.272261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.224525 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.164457 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.193251 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.213680 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.169209 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.110054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.168816 Printed all double excitations greater than 0.107244 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= 0.330168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187613 5.105210 2 0.280151 7.623288 3 0.330772 9.000767 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= 0.330772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187607 5.105043 2 0.280142 7.623051 3 0.330757 9.000351 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.109948657952998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4626 % Double Excitation Contribution : 12.5374 % ||T1||/||T2|| : 2.6412 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 | | 0.231236 | | 3 1 | 1 3 | 63 | | 0.864171 | | 3 1 | 2 3 | 64 | | -0.232648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.081120 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.081905 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.115023 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.072966 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.115986 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.077018 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.074448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.187043 Printed all double excitations greater than 0.070816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7232 % Double Excitation Contribution : 18.2768 % ||T1||/||T2|| : 2.1146 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 | | 0.705351 | | 1 3 | 2 1 | 111 | | 0.366089 | | 1 3 | 3 1 | 112 | | 0.390300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.135952 | | 3 1 1 1 | 29 42 3 3 | 91 152 | 24855 | 0.086269 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.117374 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.118523 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.106360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.180802 Printed all double excitations greater than 0.085503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6308 % Double Excitation Contribution : 28.3692 % ||T1||/||T2|| : 1.5890 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 | | 0.758405 | | 3 1 | 2 2 | 33 | | -0.172174 | | 3 1 | 1 3 | 63 | | -0.271940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.224660 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.164399 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.193522 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.210237 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.165804 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.108365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.169270 Printed all double excitations greater than 0.106525 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= 0.280142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188019 5.116244 2 0.280732 7.639101 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= 0.280732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188013 5.116094 2 0.280724 7.638893 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.159981310442063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7205 % Double Excitation Contribution : 12.2795 % ||T1||/||T2|| : 2.6728 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 | | 0.230266 | | 3 1 | 1 3 | 63 | | 0.865838 | | 3 1 | 2 3 | 64 | | -0.232938 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.079488 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.079486 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.114084 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.072406 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.115223 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.075087 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.071784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.187318 Printed all double excitations greater than 0.070084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1656 % Double Excitation Contribution : 17.8344 % ||T1||/||T2|| : 2.1464 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 | | 0.707350 | | 1 3 | 2 1 | 111 | | 0.367930 | | 1 3 | 3 1 | 112 | | 0.391114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.134363 | | 3 1 1 1 | 29 42 3 3 | 91 152 | 24855 | 0.085428 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.116235 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.116107 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.103596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.181291 Printed all double excitations greater than 0.084462 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188700 5.134793 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188695 5.134647 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.252010655330878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1284 % Double Excitation Contribution : 11.8716 % ||T1||/||T2|| : 2.7246 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 | | 0.228831 | | 3 1 | 1 3 | 63 | | 0.868438 | | 3 1 | 2 3 | 64 | | -0.233422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.076815 | | 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.069118 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.075663 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.112537 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071482 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113959 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.071940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.187753 Printed all double excitations greater than 0.068910 ******************************************************************************* -------------------------- 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= 0.286419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1189539214 3.2369008586 2 0.2626213480 7.1462904025 3 0.2732481901 7.4354614864 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.321751558518784 @@ 3 2 -124.178084131912740 @@ 3 3 -124.167457289789084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5947 % Double Excitation Contribution (+/-): 0.2587 % / 1.1466 % ||T1||/||T2|| : 8.3762 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 | | 0.916498 | | 3 1 | 2 3 | 64 | | -0.316125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027637 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027961 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.031294 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.024769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7294 % Double Excitation Contribution (+/-): 1.2544 % / 6.0162 % ||T1||/||T2|| : 3.5713 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 | | -0.391652 | | 1 3 | 2 1 | 111 | | -0.200804 | | 1 3 | 3 1 | 112 | | -0.228513 | | 3 1 | 1 2 | 32 | | 0.761520 | | 3 1 | 2 2 | 33 | | -0.243294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.084353 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.074132 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.082150 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.068042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8260 % Double Excitation Contribution (+/-): 1.0698 % / 5.1041 % ||T1||/||T2|| : 3.8983 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 | | 0.664737 | | 1 3 | 2 1 | 111 | | 0.351400 | | 1 3 | 3 1 | 112 | | 0.373551 | | 3 1 | 1 2 | 32 | | 0.434707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 42 3 3 | 90 152 | (-) 24854 | -0.051183 | | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.053515 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.052341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.193728 Printed all double excitations greater than 0.049695 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= 0.273248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118978 3.237558 2 0.262841 7.152274 3 0.273411 7.439905 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= 0.273411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118978 3.237565 2 0.262842 7.152290 3 0.273412 7.439930 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.167293066676649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6024 % Double Excitation Contribution (+/-): 0.2567 % / 1.1409 % ||T1||/||T2|| : 8.3995 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 | | 0.916491 | | 3 1 | 2 3 | 64 | | -0.316149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027575 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027916 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.031102 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.024622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8320 % Double Excitation Contribution (+/-): 1.2300 % / 5.9380 % ||T1||/||T2|| : 3.5987 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 | | -0.396614 | | 1 3 | 2 1 | 111 | | -0.203459 | | 1 3 | 3 1 | 112 | | -0.231318 | | 3 1 | 1 2 | 32 | | 0.758436 | | 3 1 | 2 2 | 33 | | -0.242361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.083744 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.073660 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.080697 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.066612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.192699 Printed all double excitations greater than 0.053546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8616 % Double Excitation Contribution (+/-): 1.0587 % / 5.0797 % ||T1||/||T2|| : 3.9104 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 | | 0.662205 | | 1 3 | 2 1 | 111 | | 0.350264 | | 1 3 | 3 1 | 112 | | 0.371958 | | 3 1 | 1 2 | 32 | | 0.440458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 42 3 3 | 90 152 | (-) 24854 | -0.050781 | | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.053017 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.052190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.193764 Printed all double excitations greater than 0.049551 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= 0.262842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118995 3.238018 2 0.263005 7.156742 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= 0.263005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118995 3.238024 2 0.263006 7.156759 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 -124.177699431616873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6083 % Double Excitation Contribution (+/-): 0.2551 % / 1.1366 % ||T1||/||T2|| : 8.4175 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 | | 0.916482 | | 3 1 | 2 3 | 64 | | -0.316184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027527 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027881 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.030948 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.024515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9068 % Double Excitation Contribution (+/-): 1.2102 % / 5.8829 % ||T1||/||T2|| : 3.6191 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 | | -0.400063 | | 1 3 | 2 1 | 111 | | -0.205361 | | 1 3 | 3 1 | 112 | | -0.233237 | | 3 1 | 1 2 | 32 | | 0.756271 | | 3 1 | 2 2 | 33 | | -0.241723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.083480 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.073427 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.079488 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.065474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192776 Printed all double excitations greater than 0.053266 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119227 3.244336 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119227 3.244343 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 -124.321478055855138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6804 % Double Excitation Contribution (+/-): 0.2371 % / 1.0825 % ||T1||/||T2|| : 8.6475 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 | | 0.916375 | | 3 1 | 2 3 | 64 | | -0.316597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.026935 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027453 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.028901 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.023235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022975 ******************************************************************************* -------------------------- 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= 0.415511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1964249741 5.3449954394 2 0.1991014345 5.4178256308 3 0.3582846977 9.7494225652 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.244280505796951 @@ 4 2 -124.241604045429185 @@ 4 3 -124.082420782239453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3305 % Double Excitation Contribution : 22.6695 % ||T1||/||T2|| : 1.8469 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 | | 0.596892 | | 3 2 | 1 1 | 49 | | 0.596892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.110711 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.108226 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.110711 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.108226 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.134893 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.132492 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.132492 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.134893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.175875 Printed all double excitations greater than 0.095225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9112 % Double Excitation Contribution : 22.0888 % ||T1||/||T2|| : 1.8781 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 | | 0.599287 | | 3 2 | 1 1 | 49 | | -0.599287 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.110916 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.108399 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.110916 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.108399 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.131972 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.131972 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.131972 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.131972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.176535 Printed all double excitations greater than 0.093997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3169 % Double Excitation Contribution : 93.6831 % ||T1||/||T2|| : 0.2597 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 | | -0.224850 | | 4 1 | 2 3 | 34 | | -0.090819 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.852104 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.247887 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.247887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.050267 Printed all double excitations greater than 0.193580 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= 0.358285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198452 5.400141 2 0.201039 5.470540 3 0.360589 9.812114 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= 0.360589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198375 5.398061 2 0.200966 5.468549 3 0.360500 9.809697 Converged root to diff. 0.000089 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.080205743663129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2407 % Double Excitation Contribution : 21.7593 % ||T1||/||T2|| : 1.8962 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 | | 0.600619 | | 3 2 | 1 1 | 49 | | 0.600619 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.108250 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.106495 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.108250 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.106495 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.130488 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.127750 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.127750 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.130488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.176908 Printed all double excitations greater than 0.093294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8456 % Double Excitation Contribution : 21.1544 % ||T1||/||T2|| : 1.9306 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 | | 0.603097 | | 3 2 | 1 1 | 49 | | -0.603097 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.108538 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.106731 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.108538 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.106731 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.127018 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.127018 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.127018 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.127018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.177590 Printed all double excitations greater than 0.091988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4719 % Double Excitation Contribution : 93.5281 % ||T1||/||T2|| : 0.2631 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 | | -0.227773 | | 4 1 | 2 3 | 34 | | -0.091472 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.850488 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.248004 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.248004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.050880 Printed all double excitations greater than 0.193420 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= 0.200966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203046 5.525174 2 0.205433 5.590120 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= 0.205433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202934 5.522121 2 0.205324 5.587161 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= 0.205324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202937 5.522195 2 0.205327 5.587233 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.235378443613115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2942 % Double Excitation Contribution : 19.7058 % ||T1||/||T2|| : 2.0186 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 | | 0.608982 | | 3 2 | 1 1 | 49 | | 0.608982 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.102409 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.102252 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.102409 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.102252 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.120288 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.116830 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.116830 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.120288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.179214 Printed all double excitations greater than 0.088782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9424 % Double Excitation Contribution : 19.0576 % ||T1||/||T2|| : 2.0609 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 | | 0.611589 | | 3 2 | 1 1 | 49 | | -0.611589 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.102832 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.102593 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.102832 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.102593 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.115655 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.115655 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.115655 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.115655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9186 Printed all single excitations greater than 0.179936 Printed all double excitations greater than 0.087310 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202994 5.523760 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.237711030565492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3210 % Double Excitation Contribution : 19.6790 % ||T1||/||T2|| : 2.0203 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 | | 0.609084 | | 3 2 | 1 1 | 49 | | 0.609084 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.102350 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.102198 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.102350 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.102198 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.120142 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.116678 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.116678 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.120142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.179244 Printed all double excitations greater than 0.088722 ******************************************************************************* -------------------------- 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= 0.392859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1978355531 5.3833792444 2 0.1989551366 5.4138446621 3 0.3110743038 8.4647623987 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.242869926872885 @@ 4 2 -124.241750343338921 @@ 4 3 -124.129631176117130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2533 % Double Excitation Contribution (+/-): 2.5834 % / 6.1633 % ||T1||/||T2|| : 3.2300 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 | | 0.648326 | | 3 2 | 1 1 | 49 | | 0.648326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.059785 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.059627 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.059785 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.059627 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.069189 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.066147 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.066147 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.069189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.191053 Printed all double excitations greater than 0.059150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8461 % Double Excitation Contribution (+/-): 2.6479 % / 6.5059 % ||T1||/||T2|| : 3.1503 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 | | 0.647208 | | 3 2 | 1 1 | 49 | | -0.647208 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.071466 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.067151 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.067151 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.071466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.190626 Printed all double excitations greater than 0.060511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8629 % Double Excitation Contribution (+/-): 13.3066 % / 84.8305 % ||T1||/||T2|| : 0.1378 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 | | 0.093255 | | 3 2 | 1 1 | 49 | | -0.093255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.204111 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.320748 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.793468 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.256752 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.256752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.027298 Printed all double excitations greater than 0.198128 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= 0.311074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200189 5.447417 2 0.201511 5.483391 3 0.315297 8.579666 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= 0.315297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200079 5.444418 2 0.201389 5.480064 3 0.315090 8.574022 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= 0.315090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200076 5.444352 2 0.201386 5.480002 3 0.315100 8.574301 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.125605691881404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8185 % Double Excitation Contribution (+/-): 2.4323 % / 5.7492 % ||T1||/||T2|| : 3.3500 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 | | 0.650640 | | 3 2 | 1 1 | 49 | | 0.650640 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.057629 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.057735 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.057629 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.057735 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.065244 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061825 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061825 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.065244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.191644 Printed all double excitations greater than 0.057207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4218 % Double Excitation Contribution (+/-): 2.4900 % / 6.0883 % ||T1||/||T2|| : 3.2646 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 | | 0.649579 | | 3 2 | 1 1 | 49 | | -0.649579 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.067888 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.062950 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.062950 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.067888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.191229 Printed all double excitations greater than 0.058577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9273 % Double Excitation Contribution (+/-): 13.0083 % / 85.0643 % ||T1||/||T2|| : 0.1402 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 | | 0.094949 | | 3 2 | 1 1 | 49 | | -0.094949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.198854 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.316934 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.794854 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.257504 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.257504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.027766 Printed all double excitations greater than 0.198063 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= 0.201386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202850 5.519831 2 0.204406 5.562169 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= 0.204406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202783 5.518016 2 0.204333 5.560184 Converged root to diff. 0.000073 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.236372487952565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4633 % Double Excitation Contribution (+/-): 2.2571 % / 5.2796 % ||T1||/||T2|| : 3.5026 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 | | 0.653273 | | 3 2 | 1 1 | 49 | | 0.653273 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.055077 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.055407 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.055176 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.055077 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.055407 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.055176 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.060637 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.056823 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.056823 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.060637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.192316 Printed all double excitations greater than 0.054906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0815 % Double Excitation Contribution (+/-): 2.3063 % / 5.6122 % ||T1||/||T2|| : 3.4101 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 | | 0.652301 | | 3 2 | 1 1 | 49 | | -0.652301 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.063664 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.058078 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.058078 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.063664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.191918 Printed all double excitations greater than 0.056280 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202825 5.519144 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.237880656183748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4708 % Double Excitation Contribution (+/-): 2.2551 % / 5.2741 % ||T1||/||T2|| : 3.5045 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 | | 0.653302 | | 3 2 | 1 1 | 49 | | 0.653302 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.055054 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.055382 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.055153 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.055054 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.055382 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.055153 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.060580 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.056771 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.056771 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.060580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.192324 Printed all double excitations greater than 0.054879 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0435631634 Total MP2 energy: -124.4120371170 Total CC2 energy: -124.4256991772 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1840567 | 5.00844 | 40395.777 | 86.16 | | ^1A1 | 2 | 0.1858084 | 5.05610 | 40780.219 | 88.89 | | ^1A1 | 3 | 0.3134933 | 8.53059 | 68803.819 | 93.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1821376 | 4.95621 | 39974.572 | 95.65 | | ^3A1 | 2 | 0.1857388 | 5.05421 | 40764.958 | 95.39 | | ^3A1 | 3 | 0.2185412 | 5.94681 | 47964.239 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1835554 | 4.99480 | 40285.756 | 92.13 | | ^1B1 | 2 | 0.2842189 | 7.73399 | 62378.840 | 90.07 | | ^1B1 | 3 | 0.3498375 | 9.51956 | 76780.448 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1081939 | 2.94411 | 23745.823 | 99.16 | | ^3B1 | 2 | 0.2671056 | 7.26831 | 58622.893 | 96.98 | | ^3B1 | 3 | 0.2765199 | 7.52449 | 60689.112 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1835554 | 4.99480 | 40285.756 | 92.13 | | ^1B2 | 2 | 0.2842189 | 7.73399 | 62378.840 | 90.07 | | ^1B2 | 3 | 0.3498375 | 9.51956 | 76780.448 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1081939 | 2.94411 | 23745.823 | 99.16 | | ^3B2 | 2 | 0.2671056 | 7.26831 | 58622.893 | 96.98 | | ^3B2 | 3 | 0.2765199 | 7.52449 | 60689.112 | 96.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1858071 | 5.05607 | 40779.947 | 86.75 | | ^1A2 | 2 | 0.1877592 | 5.10919 | 41208.372 | 87.46 | | ^1A2 | 3 | 0.4304637 | 11.71351 | 94475.858 | 87.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1857370 | 5.05416 | 40764.556 | 95.39 | | ^3A2 | 2 | 0.1875539 | 5.10360 | 41163.332 | 95.12 | | ^3A2 | 3 | 0.4310377 | 11.72913 | 94601.845 | 94.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2416424740 2 ^1A1 -124.2398908247 3 ^1A1 -124.1122059076 1 ^3A1 -124.2435616255 2 ^3A1 -124.2399603595 3 ^3A1 -124.2071580199 1 ^1B1 -124.2421437638 2 ^1B1 -124.1414802678 3 ^1B1 -124.0758617124 1 ^3B1 -124.3175052476 2 ^3B1 -124.1585936193 3 ^3B1 -124.1491792328 1 ^1B2 -124.2421437638 2 ^1B2 -124.1414802678 3 ^1B2 -124.0758617124 1 ^3B2 -124.3175052476 2 ^3B2 -124.1585936193 3 ^3B2 -124.1491792328 1 ^1A2 -124.2398920656 2 ^1A2 -124.2379400196 3 ^1A2 -123.9952354925 1 ^3A2 -124.2399621901 2 ^3A2 -124.2381452362 3 ^3A2 -123.9946614498 Total SCF energy: -124.0435631634 Total RSTAR energy: -124.4256991772 Total CCSD energy: -124.4197184008 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2322102 | 6.31876 | 50964.242 | 92.00 | | ^1A1 | 2 | 0.2449457 | 6.66531 | 53759.366 | 91.99 | | ^1A1 | 3 | 0.3318506 | 9.03011 | 72832.780 | 91.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2169774 | 5.90426 | 47621.039 | 98.56 | | ^3A1 | 2 | 0.2236909 | 6.08694 | 49094.469 | 97.68 | | ^3A1 | 3 | 0.2288560 | 6.22749 | 50228.081 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1941901 | 5.28418 | 42619.798 | 92.41 | | ^1B1 | 2 | 0.2915876 | 7.93450 | 63996.090 | 91.03 | | ^1B1 | 3 | 0.3537828 | 9.62692 | 77646.353 | 86.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1174176 | 3.19509 | 25770.174 | 99.19 | | ^3B1 | 2 | 0.2740402 | 7.45701 | 60144.871 | 97.54 | | ^3B1 | 3 | 0.2864185 | 7.79385 | 62861.604 | 96.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1941901 | 5.28418 | 42619.798 | 92.41 | | ^1B2 | 2 | 0.2915876 | 7.93450 | 63996.090 | 91.03 | | ^1B2 | 3 | 0.3537828 | 9.62692 | 77646.353 | 86.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1174176 | 3.19509 | 25770.174 | 99.19 | | ^3B2 | 2 | 0.2740402 | 7.45701 | 60144.871 | 97.54 | | ^3B2 | 3 | 0.2864185 | 7.79385 | 62861.604 | 96.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2322109 | 6.31878 | 50964.395 | 91.37 | | ^1A2 | 2 | 0.2339290 | 6.36553 | 51341.491 | 92.08 | | ^1A2 | 3 | 0.4155110 | 11.30663 | 91194.112 | 12.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2288542 | 6.22744 | 50227.697 | 97.11 | | ^3A2 | 2 | 0.2322798 | 6.32065 | 50979.516 | 96.87 | | ^3A2 | 3 | 0.3928595 | 10.69025 | 86222.691 | 2.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1875082241 2 ^1A1 -124.1747727041 3 ^1A1 -124.0878678339 1 ^3A1 -124.2027409784 2 ^3A1 -124.1960275392 3 ^3A1 -124.1908624216 1 ^1B1 -124.2255283129 2 ^1B1 -124.1281307591 3 ^1B1 -124.0659355803 1 ^3B1 -124.3023008457 2 ^3B1 -124.1456782003 3 ^3B1 -124.1332998558 1 ^1B2 -124.2255283129 2 ^1B2 -124.1281307591 3 ^1B2 -124.0659355803 1 ^3B2 -124.3023008457 2 ^3B2 -124.1456782003 3 ^3B2 -124.1332998558 1 ^1A2 -124.1875075304 2 ^1A2 -124.1857893547 3 ^1A2 -124.0042074504 1 ^3A2 -124.1908641740 2 ^3A2 -124.1874386340 3 ^3A2 -124.0268589087 Total SCF energy: -124.0435631634 Total RSTAR energy: -124.4197184008 Total CC3 energy: -124.4407054799 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2029942 | 5.52375 | 44552.078 | 82.73 | | ^1A1 | 2 | 0.2046097 | 5.56771 | 44906.635 | 78.33 | | ^1A1 | 3 | 0.3197016 | 8.69952 | 70166.390 | 86.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1988341 | 5.41055 | 43639.048 | 92.82 | | ^3A1 | 2 | 0.2028163 | 5.51891 | 44513.032 | 92.47 | | ^3A1 | 3 | 0.2186184 | 5.94891 | 47981.193 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1886948 | 5.13465 | 41413.727 | 88.13 | | ^1B1 | 2 | 0.2807242 | 7.63889 | 61611.833 | 82.17 | | ^1B1 | 3 | 0.3307568 | 9.00035 | 72592.731 | 71.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1192274 | 3.24434 | 26167.395 | 98.68 | | ^3B1 | 2 | 0.2630060 | 7.15676 | 57723.155 | 92.91 | | ^3B1 | 3 | 0.2734124 | 7.43993 | 60007.088 | 93.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1886948 | 5.13465 | 41413.727 | 88.13 | | ^1B2 | 2 | 0.2807242 | 7.63889 | 61611.833 | 82.17 | | ^1B2 | 3 | 0.3307568 | 9.00035 | 72592.731 | 71.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1192274 | 3.24434 | 26167.395 | 98.68 | | ^3B2 | 2 | 0.2630060 | 7.15676 | 57723.155 | 92.91 | | ^3B2 | 3 | 0.2734124 | 7.43993 | 60007.088 | 93.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2029944 | 5.52376 | 44552.132 | 80.32 | | ^1A2 | 2 | 0.2053270 | 5.58723 | 45064.075 | 80.94 | | ^1A2 | 3 | 0.3604997 | 9.80970 | 79120.546 | 6.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2028248 | 5.51914 | 44514.903 | 92.47 | | ^3A2 | 2 | 0.2043330 | 5.56018 | 44845.908 | 92.08 | | ^3A2 | 3 | 0.3150998 | 8.57430 | 69156.409 | 1.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2377112766 2 ^1A1 -124.2360957947 3 ^1A1 -124.1210038821 1 ^3A1 -124.2418713444 2 ^3A1 -124.2378891830 3 ^3A1 -124.2220870782 1 ^1B1 -124.2520106553 2 ^1B1 -124.1599813104 3 ^1B1 -124.1099486580 1 ^3B1 -124.3214780559 2 ^3B1 -124.1776994316 3 ^3B1 -124.1672930667 1 ^1B2 -124.2520106553 2 ^1B2 -124.1599813104 3 ^1B2 -124.1099486580 1 ^3B2 -124.3214780559 2 ^3B2 -124.1776994316 3 ^3B2 -124.1672930667 1 ^1A2 -124.2377110306 2 ^1A2 -124.2353784436 3 ^1A2 -124.0802057437 1 ^3A2 -124.2378806562 2 ^3A2 -124.2363724880 3 ^3A2 -124.1256056919 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 57152.233 14335.639 Date and time (Linux) : Wed Jan 22 23:58:31 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 52 minutes 40 seconds Total wall time used in DALTON: 3 hours 58 minutes 58 seconds Date and time (Linux) : Wed Jan 22 23:58:31 2020 Host name : nazare034.cluster