************************************************************************ *************** 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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 4.28 seconds Total CPU time used in HERMIT: 4.59 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383091 -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 -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 : 2.545 0.904 .-----------------------------------. | --- 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.4781519152496116 Iter. 1: Coupled cluster CC2 energy : -124.4773910260439749 Iter. 2: Coupled cluster CC2 energy : -124.4853081919842879 Iter. 3: Coupled cluster CC2 energy : -124.4897579957450233 Iter. 4: Coupled cluster CC2 energy : -124.4912966747249925 Iter. 5: Coupled cluster CC2 energy : -124.4917236965279130 Iter. 6: Coupled cluster CC2 energy : -124.4920001490126964 Iter. 7: Coupled cluster CC2 energy : -124.4920883460656000 Iter. 8: Coupled cluster CC2 energy : -124.4920807982765325 Iter. 9: Coupled cluster CC2 energy : -124.4920786172047826 Iter. 10: Coupled cluster CC2 energy : -124.4920770563382035 Iter. 11: Coupled cluster CC2 energy : -124.4920765269822311 Iter. 12: Coupled cluster CC2 energy : -124.4920753647910914 Iter. 13: Coupled cluster CC2 energy : -124.4920749201906460 Iter. 14: Coupled cluster CC2 energy : -124.4920742824829603 Iter. 15: Coupled cluster CC2 energy : -124.4920740712844207 Iter. 16: Coupled cluster CC2 energy : -124.4920739653137645 Iter. 17: Coupled cluster CC2 energy : -124.4920739783982953 Iter. 18: Coupled cluster CC2 energy : -124.4920739861443906 CC2 energy converged to within 0.10D-07 is -124.492073986144 Final 2-norm of the CC vector function: 1.16575498D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0435631634 Total MP2 energy: -124.4781519152 Total CC2 energy: -124.4920739861 +--------------------------------------------+ ! 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: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.276 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1837071226 4.9989250963 2 0.1854916507 5.0474845736 3 0.3131242597 8.5205445368 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.308366863504119 @@ 1 2 -124.306582335492365 @@ 1 3 -124.178949726421408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1400 % Double Excitation Contribution : 13.8600 % ||T1||/||T2|| : 2.4930 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 | 276 | | 0.623681 | | 3 3 | 1 1 | 307 | | 0.623681 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.107219 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.181727 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.107219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9132 Printed all single excitations greater than 0.185623 Printed all double excitations greater than 0.074458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8675 % Double Excitation Contribution : 11.1325 % ||T1||/||T2|| : 2.8254 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 | 276 | | -0.642811 | | 3 3 | 1 1 | 307 | | 0.642811 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.071840 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.071840 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109668 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.188539 Printed all double excitations greater than 0.066731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1493 % Double Excitation Contribution : 6.8507 % ||T1||/||T2|| : 3.6874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.865567 | | 1 1 | 2 5 | 222 | | 0.221027 | | 1 1 | 3 5 | 223 | | 0.263483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.067476 | | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.074007 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | -0.072021 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | -0.072021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193028 Printed all double excitations greater than 0.052348 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.276 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818373049 4.9480447685 2 0.1854323344 5.0458704965 3 0.2180577597 5.9336534805 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.310236681200720 @@ 1 2 -124.306641651735603 @@ 1 3 -124.274016226395062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6434 % Double Excitation Contribution (+/-): 2.2640 % / 2.0925 % ||T1||/||T2|| : 4.6855 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 | 276 | | 0.665552 | | 3 3 | 1 1 | 307 | | 0.665552 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.086616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3806 % Double Excitation Contribution (+/-): 1.4352 % / 3.1842 % ||T1||/||T2|| : 4.5440 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 | 276 | | -0.666119 | | 3 3 | 1 1 | 307 | | 0.666119 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.095944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9530 % Double Excitation Contribution (+/-): 0.3152 % / 0.7318 % ||T1||/||T2|| : 9.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.742072 | | 1 1 | 2 5 | 222 | | 0.435080 | | 1 1 | 3 5 | 223 | | 0.483899 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.023131 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.023131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020465 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1829462999 4.9782220566 2 0.2838942890 7.7251565717 3 0.3482802532 9.4771877820 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.309127686235840 @@ 2 2 -124.208179697191113 @@ 2 3 -124.143793732965150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1454 % Double Excitation Contribution : 7.8546 % ||T1||/||T2|| : 3.4251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.253535 | | 2 1 | 1 5 | 125 | | 0.883963 | | 2 1 | 2 5 | 126 | | -0.236544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.073002 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.077510 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.073840 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058270 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.083237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.191985 Printed all double excitations greater than 0.056052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0643 % Double Excitation Contribution : 9.9357 % ||T1||/||T2|| : 3.0108 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 | 156 | | 0.761928 | | 1 2 | 2 1 | 157 | | 0.420029 | | 1 2 | 3 1 | 158 | | 0.347609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.079360 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.074073 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.110794 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.094046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189804 Printed all double excitations greater than 0.063042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7660 % Double Excitation Contribution : 7.2340 % ||T1||/||T2|| : 3.5810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.875878 | | 2 1 | 2 4 | 95 | | -0.209595 | | 2 1 | 1 5 | 125 | | -0.296609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.087018 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.071970 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.069044 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.057245 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.076947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192630 Printed all double excitations greater than 0.053792 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1079934697 2.9386517955 2 0.2667562289 7.2588062362 3 0.2761337875 7.5139825844 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.384080516470519 @@ 2 2 -124.225317757199676 @@ 2 3 -124.215940198667511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.2036 % / 0.6360 % ||T1||/||T2|| : 10.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.917206 | | 2 1 | 2 5 | 126 | | -0.323110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.021946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9760 % Double Excitation Contribution (+/-): 0.7777 % / 2.2463 % ||T1||/||T2|| : 5.6629 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 | 156 | | -0.567247 | | 1 2 | 2 1 | 157 | | -0.304676 | | 1 2 | 3 1 | 158 | | -0.279037 | | 2 1 | 1 4 | 94 | | 0.632540 | | 2 1 | 2 4 | 95 | | -0.203851 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | -0.036817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6777 % Double Excitation Contribution (+/-): 0.8150 % / 2.5073 % ||T1||/||T2|| : 5.3944 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 | 156 | | 0.575774 | | 1 2 | 2 1 | 157 | | 0.330224 | | 1 2 | 3 1 | 158 | | 0.268081 | | 2 1 | 1 4 | 94 | | 0.619910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.041348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.196650 Printed all double excitations greater than 0.036454 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1829462999 4.9782220566 2 0.2838942890 7.7251565717 3 0.3482802532 9.4771877820 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.309127686235854 @@ 3 2 -124.208179697191085 @@ 3 3 -124.143793732965165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1454 % Double Excitation Contribution : 7.8546 % ||T1||/||T2|| : 3.4251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.253535 | | 3 1 | 1 5 | 125 | | 0.883963 | | 3 1 | 2 5 | 126 | | -0.236544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.073002 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.077510 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083237 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058270 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.073840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.191985 Printed all double excitations greater than 0.056052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0643 % Double Excitation Contribution : 9.9357 % ||T1||/||T2|| : 3.0108 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 | 172 | | 0.761928 | | 1 3 | 2 1 | 173 | | 0.420029 | | 1 3 | 3 1 | 174 | | 0.347609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.094046 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.110794 | | 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.079360 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.074073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189804 Printed all double excitations greater than 0.063042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7660 % Double Excitation Contribution : 7.2340 % ||T1||/||T2|| : 3.5810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.875878 | | 3 1 | 2 4 | 95 | | -0.209595 | | 3 1 | 1 5 | 125 | | -0.296609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.071970 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.087018 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.069044 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.057245 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.076947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192630 Printed all double excitations greater than 0.053792 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1079934697 2.9386517955 2 0.2667562289 7.2588062362 3 0.2761337875 7.5139825844 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.384080516470533 @@ 3 2 -124.225317757199662 @@ 3 3 -124.215940198667496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.2036 % / 0.6360 % ||T1||/||T2|| : 10.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.917206 | | 3 1 | 2 5 | 126 | | -0.323110 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.021946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9760 % Double Excitation Contribution (+/-): 0.7777 % / 2.2463 % ||T1||/||T2|| : 5.6629 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 | 172 | | -0.567247 | | 1 3 | 2 1 | 173 | | -0.304676 | | 1 3 | 3 1 | 174 | | -0.279037 | | 3 1 | 1 4 | 94 | | 0.632540 | | 3 1 | 2 4 | 95 | | -0.203851 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | -0.036817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6777 % Double Excitation Contribution (+/-): 0.8150 % / 2.5073 % ||T1||/||T2|| : 5.3944 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 | 172 | | 0.575774 | | 1 3 | 2 1 | 173 | | 0.330224 | | 1 3 | 3 1 | 174 | | 0.268081 | | 3 1 | 1 4 | 94 | | 0.619910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.041348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.196650 Printed all double excitations greater than 0.036454 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1854903760 5.0474498879 2 0.1874405931 5.1005179946 3 0.4306882439 11.7196232807 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.306583610171259 @@ 4 2 -124.304633393072734 @@ 4 3 -124.061385742201182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7295 % Double Excitation Contribution : 13.2705 % ||T1||/||T2|| : 2.5565 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 | 112 | | 0.635040 | | 3 2 | 1 1 | 81 | | 0.635028 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.104462 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.104463 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.112214 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.112213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.186257 Printed all double excitations greater than 0.072857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4416 % Double Excitation Contribution : 12.5584 % ||T1||/||T2|| : 2.6387 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 | 112 | | 0.637823 | | 3 2 | 1 1 | 81 | | -0.637810 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.071348 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.100603 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.100605 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.100605 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.100603 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.071349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.187020 Printed all double excitations greater than 0.070876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6040 % Double Excitation Contribution : 12.3960 % ||T1||/||T2|| : 2.6584 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 | 113 | | 0.633291 | | 3 2 | 2 1 | 82 | | 0.632983 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.106322 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.095863 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.075143 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.095907 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.075107 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.106372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.187194 Printed all double excitations greater than 0.070416 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1854303930 5.0458176671 2 0.1872346684 5.0949144987 3 0.4312570937 11.7351024707 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.306643593181676 @@ 4 2 -124.304839317764163 @@ 4 3 -124.060816892416170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3804 % Double Excitation Contribution (+/-): 1.4353 % / 3.1843 % ||T1||/||T2|| : 4.5439 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 | 112 | | 0.666146 | | 3 2 | 1 1 | 81 | | 0.666092 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045929 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045932 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.050013 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.050009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1141 % Double Excitation Contribution (+/-): 1.4568 % / 3.4291 % ||T1||/||T2|| : 4.4122 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 | 112 | | 0.665453 | | 3 2 | 1 1 | 81 | | -0.665386 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.048382 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.048386 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.056527 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.056523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9837 % Double Excitation Contribution (+/-): 1.7292 % / 3.2870 % ||T1||/||T2|| : 4.3515 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 | 113 | | 0.660284 | | 3 2 | 2 1 | 82 | | 0.660197 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.054977 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.049524 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.049531 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.054984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044794 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.4920739861443906 Iter. 1: Coupled cluster CCSD energy : -124.4705857564922127 Iter. 2: Coupled cluster CCSD energy : -124.4804300340499168 Iter. 3: Coupled cluster CCSD energy : -124.4887246648667229 Iter. 4: Coupled cluster CCSD energy : -124.4878556186289131 Iter. 5: Coupled cluster CCSD energy : -124.4880231748127244 Iter. 6: Coupled cluster CCSD energy : -124.4878143908316730 Iter. 7: Coupled cluster CCSD energy : -124.4877169870069622 Iter. 8: Coupled cluster CCSD energy : -124.4877110867245875 Iter. 9: Coupled cluster CCSD energy : -124.4877198059804044 Iter. 10: Coupled cluster CCSD energy : -124.4877155136877178 Iter. 11: Coupled cluster CCSD energy : -124.4877168623959562 Iter. 12: Coupled cluster CCSD energy : -124.4877168762774176 Iter. 13: Coupled cluster CCSD energy : -124.4877171402190896 Iter. 14: Coupled cluster CCSD energy : -124.4877166194673492 Iter. 15: Coupled cluster CCSD energy : -124.4877165606383045 Iter. 16: Coupled cluster CCSD energy : -124.4877166508896096 Iter. 17: Coupled cluster CCSD energy : -124.4877166404283031 Iter. 18: Coupled cluster CCSD energy : -124.4877166490670959 CCSD energy converged to within 0.10D-07 is -124.487716649067 Final 2-norm of the CC vector function: 1.09638910D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0435631634 Total RSTAR energy: -124.4920739861 Total CCSD energy: -124.4877166491 +--------------------------------------------+ ! 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: 118745 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 0.2322233396 6.3191185157 2 0.2448025829 6.6614171397 3 0.3317037101 9.0261170982 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.255493309492593 @@ 1 2 -124.242914066135640 @@ 1 3 -124.156012939011021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0709 % Double Excitation Contribution : 7.9291 % ||T1||/||T2|| : 3.4076 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 | 276 | | -0.656116 | | 3 3 | 1 1 | 307 | | 0.656116 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.060534 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.066104 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.060534 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.066104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.191907 Printed all double excitations greater than 0.056317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0662 % Double Excitation Contribution : 7.9338 % ||T1||/||T2|| : 3.4065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.302996 | | 2 2 | 1 1 | 276 | | 0.593936 | | 3 3 | 1 1 | 307 | | 0.593936 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.075269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8961 Printed all single excitations greater than 0.191902 Printed all double excitations greater than 0.056334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0209 % Double Excitation Contribution : 7.9791 % ||T1||/||T2|| : 3.3960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.797994 | | 1 1 | 3 5 | 223 | | 0.221376 | | 2 2 | 1 1 | 276 | | -0.279639 | | 3 3 | 1 1 | 307 | | -0.279639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.059098 | | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.073382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.191855 Printed all double excitations greater than 0.056495 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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 0.2162475191 5.8843943263 2 0.2234827481 6.0812749221 3 0.2288179520 6.2264532066 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.271469129980915 @@ 1 2 -124.264233900995194 @@ 1 3 -124.258898697044785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6314 % Double Excitation Contribution (+/-): 0.4405 % / 0.9282 % ||T1||/||T2|| : 8.4891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.679818 | | 1 1 | 2 5 | 222 | | 0.389824 | | 1 1 | 3 5 | 223 | | 0.459382 | | 2 2 | 1 1 | 276 | | -0.249577 | | 3 3 | 1 1 | 307 | | -0.249577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | -0.006126 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.006985 | | 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.011628 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.013416 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.010602 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.013260 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (-) 25366 | 0.005495 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (+) 25591 | -0.004733 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.005817 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (-) 26044 | 0.005261 | | 1 1 1 1 | 15 1 5 4 | 235 166 | (-) 27661 | 0.006338 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.006699 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.007458 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.008962 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.013977 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | -0.004714 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | 0.004686 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.007284 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | 0.007574 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (+) 25593 | -0.006064 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.004959 | | 1 1 1 1 | 11 3 5 4 | 231 168 | (-) 26733 | -0.005127 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005198 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | 0.005976 | | 1 1 1 1 | 1 8 5 4 | 221 173 | (-) 24483 | -0.004938 | | 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | -0.005186 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.007403 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.009690 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.007500 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.007446 | | 1 1 1 1 | 13 1 5 5 | 233 221 | (-) 27249 | -0.008044 | | 1 1 1 1 | 15 1 5 5 | 235 221 | (-) 27716 | 0.004957 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.004893 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | -0.005224 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.006165 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.006106 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.009829 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | -0.016977 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.011031 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | -0.008148 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | -0.005931 | | 2 1 2 1 | 5 1 1 4 | 280 166 | (+) 39226 | 0.006854 | | 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | 0.008611 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.005741 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.010112 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.013504 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.005327 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | -0.006239 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.004844 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.006037 | | 2 1 2 1 | 1 8 1 4 | 276 173 | (+) 38123 | -0.005785 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.014992 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.007695 | | 2 1 2 1 | 3 1 1 5 | 278 221 | (-) 38724 | -0.005832 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | -0.009862 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.007834 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.015441 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.009142 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | 0.005618 | | 2 1 2 1 | 1 6 1 5 | 276 226 | (-) 38176 | -0.005304 | | 2 1 2 1 | 1 8 1 5 | 276 228 | (-) 38178 | 0.005273 | | 2 1 2 1 | 1 13 1 5 | 276 233 | (-) 38183 | -0.005680 | | 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | 0.005035 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | -0.016977 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.011031 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | -0.008148 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | -0.005931 | | 3 1 3 1 | 5 1 1 4 | 311 166 | (+) 48371 | 0.006854 | | 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | 0.008611 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.005741 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.010112 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.013504 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.005327 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | -0.006239 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.004844 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.006037 | | 3 1 3 1 | 1 8 1 4 | 307 173 | (+) 47144 | -0.005785 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.014992 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.007695 | | 3 1 3 1 | 3 1 1 5 | 309 221 | (-) 47807 | -0.005832 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | -0.009862 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.007834 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.015441 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.009142 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | 0.005618 | | 3 1 3 1 | 1 6 1 5 | 307 226 | (-) 47197 | -0.005304 | | 3 1 3 1 | 1 8 1 5 | 307 228 | (-) 47199 | 0.005273 | | 3 1 3 1 | 1 13 1 5 | 307 233 | (-) 47204 | -0.005680 | | 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | 0.005035 | | 2 2 2 2 | 3 1 1 1 | 278 276 | (-) 38779 | 0.005402 | | 2 2 2 2 | 5 1 1 1 | 280 276 | (-) 39336 | -0.007717 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.014360 | | 3 2 3 2 | 3 1 1 1 | 309 276 | (+) 47862 | 0.005301 | | 3 2 3 2 | 5 1 1 1 | 311 276 | (+) 48481 | -0.005250 | | 3 2 3 2 | 5 1 1 1 | 311 276 | (-) 48481 | -0.005635 | | 3 2 3 2 | 1 3 1 1 | 307 278 | (+) 47249 | 0.005301 | | 3 2 3 2 | 1 5 1 1 | 307 280 | (+) 47251 | -0.005250 | | 3 2 3 2 | 1 5 1 1 | 307 280 | (-) 47251 | 0.005635 | | 3 3 3 3 | 3 1 1 1 | 309 307 | (-) 47893 | 0.005402 | | 3 3 3 3 | 5 1 1 1 | 311 307 | (-) 48512 | -0.007717 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.009832 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.005578 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.012117 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.008935 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.006388 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006334 | | 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005375 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | -0.006560 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.006084 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.009607 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.005934 | | 1 2 2 1 | 1 1 1 4 | 156 94 | (-) 69137 | 0.005915 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.007664 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.004838 | | 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | 0.005275 | | 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | 0.005275 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.009832 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.005578 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.012117 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.008935 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.006388 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006334 | | 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005375 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | -0.006560 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.006084 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.009607 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.005934 | | 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | 0.005275 | | 1 3 3 1 | 1 1 1 4 | 172 94 | (-) 97404 | 0.005915 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.007664 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.004838 | | 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | -0.005275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.004680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6219 % Double Excitation Contribution (+/-): 0.7953 % / 1.5828 % ||T1||/||T2|| : 6.4071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.360241 | | 1 1 | 2 5 | 222 | | 0.206260 | | 1 1 | 3 5 | 223 | | 0.236709 | | 2 2 | 1 1 | 276 | | 0.588312 | | 3 3 | 1 1 | 307 | | 0.588312 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.032581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197608 Printed all double excitations greater than 0.030842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1322 % Double Excitation Contribution (+/-): 0.8573 % / 2.0105 % ||T1||/||T2|| : 5.8198 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 | 276 | | -0.673179 | | 3 3 | 1 1 | 307 | | 0.673179 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.034546 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.034546 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.044073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.033869 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.1934987554 5.2653689779 2 0.2914402525 7.9304926853 3 0.3528207798 9.6007417959 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.294217893646561 @@ 2 2 -124.196276396555461 @@ 2 3 -124.134895869283525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5346 % Double Excitation Contribution : 7.4654 % ||T1||/||T2|| : 3.5207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.210178 | | 2 1 | 1 5 | 125 | | 0.894958 | | 2 1 | 2 5 | 126 | | -0.242590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.089544 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.058029 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.093119 | | 2 1 1 1 | 20 21 5 4 | 144 186 | 41954 | 0.058140 | | 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.059771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.192390 Printed all double excitations greater than 0.054646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1283 % Double Excitation Contribution : 8.8717 % ||T1||/||T2|| : 3.2050 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 | 156 | | 0.743457 | | 1 2 | 2 1 | 157 | | 0.402976 | | 1 2 | 3 1 | 158 | | 0.406248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.089161 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.081409 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.062091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.190922 Printed all double excitations greater than 0.059571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4718 % Double Excitation Contribution : 12.5282 % ||T1||/||T2|| : 2.6423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.869869 | | 2 1 | 2 4 | 95 | | -0.204232 | | 2 1 | 1 5 | 125 | | -0.217127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.079233 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.164631 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.117550 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.153249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.187053 Printed all double excitations greater than 0.070790 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1165628010 3.1718351621 2 0.2738272867 7.4512195068 3 0.2862302664 7.7887217514 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.371153848086720 @@ 2 2 -124.213889362322064 @@ 2 3 -124.201486382673380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2004 % Double Excitation Contribution (+/-): 0.1217 % / 0.6779 % ||T1||/||T2|| : 11.1385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.914052 | | 2 1 | 2 5 | 126 | | -0.322989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.018833 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.021281 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.023018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5636 % Double Excitation Contribution (+/-): 0.3832 % / 2.0532 % ||T1||/||T2|| : 6.3281 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 | 156 | | -0.669836 | | 1 2 | 2 1 | 157 | | -0.362059 | | 1 2 | 3 1 | 158 | | -0.380946 | | 2 1 | 1 4 | 94 | | 0.438599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 13 1 5 | 24 233 | (-) 52456 | 0.031468 | | 2 1 1 1 | 26 13 1 5 | 26 233 | (-) 52458 | 0.032814 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.032372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9396 % Double Excitation Contribution (+/-): 0.4219 % / 2.6385 % ||T1||/||T2|| : 5.6281 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 | 156 | | 0.400578 | | 1 2 | 2 1 | 157 | | 0.227036 | | 1 2 | 3 1 | 158 | | 0.216023 | | 2 1 | 1 4 | 94 | | 0.776003 | | 2 1 | 2 4 | 95 | | -0.241766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | -0.042071 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.043125 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.046877 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.048308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034988 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.1934987554 5.2653689779 2 0.2914402525 7.9304926853 3 0.3528207798 9.6007417959 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.294217893646547 @@ 3 2 -124.196276396555518 @@ 3 3 -124.134895869283525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5346 % Double Excitation Contribution : 7.4654 % ||T1||/||T2|| : 3.5207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.210178 | | 3 1 | 1 5 | 125 | | 0.894958 | | 3 1 | 2 5 | 126 | | -0.242590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.089544 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.058029 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.093119 | | 3 1 1 1 | 20 21 5 4 | 144 186 | 41954 | 0.058140 | | 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.059771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.192390 Printed all double excitations greater than 0.054646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1283 % Double Excitation Contribution : 8.8717 % ||T1||/||T2|| : 3.2050 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 | 172 | | 0.743457 | | 1 3 | 2 1 | 173 | | 0.402976 | | 1 3 | 3 1 | 174 | | 0.406248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.062091 | | 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.089161 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.081409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.190922 Printed all double excitations greater than 0.059571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4718 % Double Excitation Contribution : 12.5282 % ||T1||/||T2|| : 2.6423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.869869 | | 3 1 | 2 4 | 95 | | -0.204232 | | 3 1 | 1 5 | 125 | | -0.217127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.079233 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.164631 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.117550 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.153249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.187053 Printed all double excitations greater than 0.070790 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1165628010 3.1718351621 2 0.2738272867 7.4512195068 3 0.2862302664 7.7887217514 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.371153848086720 @@ 3 2 -124.213889362322107 @@ 3 3 -124.201486382673380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2004 % Double Excitation Contribution (+/-): 0.1217 % / 0.6779 % ||T1||/||T2|| : 11.1385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.914052 | | 3 1 | 2 5 | 126 | | -0.322989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.018833 | | 3 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.021281 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.023018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5636 % Double Excitation Contribution (+/-): 0.3832 % / 2.0532 % ||T1||/||T2|| : 6.3281 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 | 172 | | -0.669836 | | 1 3 | 2 1 | 173 | | -0.362059 | | 1 3 | 3 1 | 174 | | -0.380946 | | 3 1 | 1 4 | 94 | | 0.438599 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.032372 | | 1 1 3 1 | 47 36 1 5 | 218 256 | (-) 57848 | 0.031468 | | 1 1 3 1 | 49 36 1 5 | 220 256 | (-) 57850 | 0.032814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9396 % Double Excitation Contribution (+/-): 0.4219 % / 2.6385 % ||T1||/||T2|| : 5.6281 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 | 172 | | 0.400578 | | 1 3 | 2 1 | 173 | | 0.227036 | | 1 3 | 3 1 | 174 | | 0.216023 | | 3 1 | 1 4 | 94 | | 0.776003 | | 3 1 | 2 4 | 95 | | -0.241766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | -0.042071 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.043125 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.046877 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.048308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034988 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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 0.2322240372 6.3191374988 2 0.2338897321 6.3644633635 3 0.4190657955 11.4033603717 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.255492611877131 @@ 4 2 -124.253826916944675 @@ 4 3 -124.068650853526080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4482 % Double Excitation Contribution : 8.5518 % ||T1||/||T2|| : 3.2701 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 | 112 | | 0.653883 | | 3 2 | 1 1 | 81 | | 0.653883 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.060328 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.065866 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.060328 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.065866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.191257 Printed all double excitations greater than 0.058487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1425 % Double Excitation Contribution : 7.8575 % ||T1||/||T2|| : 3.4244 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 | 112 | | 0.656443 | | 3 2 | 1 1 | 81 | | -0.656443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.060866 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.066407 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.060866 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.066407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.191982 Printed all double excitations greater than 0.056062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5152 % Double Excitation Contribution : 87.4848 % ||T1||/||T2|| : 0.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | -0.322272 | | 4 1 | 2 5 | 66 | | -0.107887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.247759 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.247759 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.751904 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.236610 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.236610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.070754 Printed all double excitations greater than 0.187067 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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 0.2288161509 6.2264041961 2 0.2322903431 6.3209417739 3 0.3966226487 10.7926512790 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.258900498147938 @@ 4 2 -124.255426305983249 @@ 4 3 -124.091094000407779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1322 % Double Excitation Contribution (+/-): 0.8572 % / 2.0106 % ||T1||/||T2|| : 5.8198 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 | 112 | | 0.673182 | | 3 2 | 1 1 | 81 | | 0.673182 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.034549 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.034549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.033869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8992 % Double Excitation Contribution (+/-): 0.8591 % / 2.2417 % ||T1||/||T2|| : 5.5902 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 | 112 | | 0.673114 | | 3 2 | 1 1 | 81 | | -0.673114 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.009237 | | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.018521 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.018521 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.018199 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.007353 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007353 | | 4 2 2 1 | 16 1 1 3 | 171 63 | (-) 14183 | 0.007044 | | 4 2 2 1 | 4 1 1 4 | 159 94 | (-) 21177 | -0.007335 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | 0.009319 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.010356 | | 4 2 2 1 | 10 1 1 5 | 165 125 | (-) 28189 | -0.007291 | | 1 2 3 1 | 43 1 1 3 | 214 63 | (-) 14226 | 0.007044 | | 1 2 3 1 | 40 1 1 4 | 211 94 | (-) 21229 | -0.007335 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.010356 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007291 | | 3 1 1 2 | 1 1 4 1 | 94 156 | (-) 35124 | -0.007335 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010356 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007291 | | 3 1 1 2 | 1 4 3 1 | 63 159 | (-) 35771 | 0.007044 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.009319 | | 3 1 1 2 | 1 20 4 1 | 94 175 | (-) 39418 | 0.007335 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.010356 | | 3 1 1 2 | 1 26 5 1 | 125 181 | (-) 40805 | 0.007291 | | 3 1 1 2 | 1 32 3 1 | 63 187 | (-) 42099 | -0.007044 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.008524 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.014263 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.010358 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.015293 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.009755 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.012274 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.030606 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.031828 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.022900 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.025891 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.031414 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.034536 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008990 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.012590 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.010841 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.014370 | | 4 1 1 1 | 7 27 5 4 | 71 192 | (-) 78269 | -0.010794 | | 4 1 1 1 | 9 27 5 4 | 73 192 | (-) 78271 | 0.007685 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.021110 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.010592 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014441 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.012943 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.015949 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007395 | | 4 1 1 1 | 13 28 1 4 | 13 193 | (-) 78353 | 0.007618 | | 4 1 1 1 | 9 29 4 4 | 57 194 | (-) 78539 | -0.007363 | | 4 1 1 1 | 14 45 2 5 | 30 265 | (-) 88594 | 0.007356 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.008990 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.012590 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.010841 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.014370 | | 4 1 1 1 | 10 46 1 5 | 10 266 | (-) 88716 | 0.010794 | | 4 1 1 1 | 12 46 1 5 | 12 266 | (-) 88718 | -0.007685 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.021110 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014441 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.015949 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007395 | | 4 1 1 1 | 15 46 4 5 | 63 266 | (-) 88769 | -0.007618 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (+) 89042 | -0.009201 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.011348 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007980 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.008005 | | 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | -0.007938 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010592 | | 3 1 2 1 | 11 26 1 4 | 91 191 | (-) 78147 | -0.007356 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.008524 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.014263 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.010358 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.015293 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.009755 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.012274 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028566 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.018027 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.021871 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009249 | | 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | -0.010352 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.028566 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.018027 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.021871 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009249 | | 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | 0.010352 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (+) 78595 | 0.009201 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.011348 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.007980 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.008005 | | 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.007938 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.030606 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.031828 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.022900 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.025891 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.031414 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.034536 | | 2 1 3 1 | 27 47 1 5 | 138 267 | (-) 88986 | 0.007363 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.012943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.007044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7933 % Double Excitation Contribution (+/-): 5.1822 % / 92.0245 % ||T1||/||T2|| : 0.1695 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 | 112 | | 0.115508 | | 3 2 | 1 1 | 81 | | -0.115508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.212967 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.212967 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.785880 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.264732 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.264732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.033426 Printed all double excitations greater than 0.197187 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.4877166490670959 Iter. 1: Coupled cluster CC3 energy : -124.5083196116396778 Iter. 2: Coupled cluster CC3 energy : -124.5070579671152444 Iter. 3: Coupled cluster CC3 energy : -124.5085987152503719 Iter. 4: Coupled cluster CC3 energy : -124.5095406255632611 Iter. 5: Coupled cluster CC3 energy : -124.5096053721785410 Iter. 6: Coupled cluster CC3 energy : -124.5095015159796077 Iter. 7: Coupled cluster CC3 energy : -124.5095380060971024 Iter. 8: Coupled cluster CC3 energy : -124.5095370867335873 Iter. 9: Coupled cluster CC3 energy : -124.5095368881774220 Iter. 10: Coupled cluster CC3 energy : -124.5095383309596571 Iter. 11: Coupled cluster CC3 energy : -124.5095386343682407 Iter. 12: Coupled cluster CC3 energy : -124.5095385829297214 Iter. 13: Coupled cluster CC3 energy : -124.5095385844751235 CC3 energy converged to within 0.10D-07 is -124.509538584475 Final 2-norm of the CC vector function: 1.33325628D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0435631634 Total RSTAR energy: -124.4877166491 Total CC3 energy: -124.5095385845 +--------------------------------------------+ ! 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: 118745 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= 0.331704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1973448820 5.3700274050 2 0.1986812149 5.4063908749 3 0.3191052742 8.6832962204 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.312193702509276 @@ 1 2 -124.310857369541651 @@ 1 3 -124.190433310248480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5387 % Double Excitation Contribution : 24.4613 % ||T1||/||T2|| : 1.7573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.189854 | | 2 2 | 1 1 | 276 | | 0.554858 | | 3 3 | 1 1 | 307 | | 0.554858 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.130838 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.252058 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.130838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8658 Printed all single excitations greater than 0.173826 Printed all double excitations greater than 0.098917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3639 % Double Excitation Contribution : 18.6361 % ||T1||/||T2|| : 2.0895 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 | 276 | | -0.612134 | | 3 3 | 1 1 | 307 | | 0.612134 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.108783 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.107635 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.108783 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.107635 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.129182 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.129182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9108 Printed all single excitations greater than 0.180404 Printed all double excitations greater than 0.086339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8830 % Double Excitation Contribution : 13.1170 % ||T1||/||T2|| : 2.5737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.842570 | | 1 1 | 3 5 | 223 | | 0.254946 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.094967 | | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.105322 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | -0.076016 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | -0.076016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8981 Printed all single excitations greater than 0.186422 Printed all double excitations greater than 0.072435 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= 0.319105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198078 5.389976 2 0.199080 5.417236 3 0.319242 8.687026 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= 0.319242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198071 5.389776 2 0.199077 5.417168 3 0.319241 8.686985 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.190297765141835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8547 % Double Excitation Contribution : 24.1453 % ||T1||/||T2|| : 1.7725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.190710 | | 2 2 | 1 1 | 276 | | 0.556037 | | 3 3 | 1 1 | 307 | | 0.556037 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.129690 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.249280 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.129690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8663 Printed all single excitations greater than 0.174189 Printed all double excitations greater than 0.098276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5104 % Double Excitation Contribution : 18.4896 % ||T1||/||T2|| : 2.0996 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 | 276 | | -0.612735 | | 3 3 | 1 1 | 307 | | 0.612735 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.108261 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.107250 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.108261 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.107250 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.128202 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.128202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.180566 Printed all double excitations greater than 0.085999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9475 % Double Excitation Contribution : 13.0525 % ||T1||/||T2|| : 2.5810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.842481 | | 1 1 | 3 5 | 223 | | 0.254662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.094581 | | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.105027 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | -0.075626 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | -0.075626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8978 Printed all single excitations greater than 0.186491 Printed all double excitations greater than 0.072257 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= 0.199077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202477 5.509679 2 0.204109 5.554079 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= 0.204109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202350 5.506229 2 0.203884 5.547965 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= 0.203884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202353 5.506311 2 0.203892 5.548194 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.305646182529330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6985 % Double Excitation Contribution : 17.3015 % ||T1||/||T2|| : 2.1863 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 | 276 | | -0.617583 | | 3 3 | 1 1 | 307 | | 0.617583 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.103786 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.103917 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.103786 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.103917 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.120335 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9137 Printed all single excitations greater than 0.181877 Printed all double excitations greater than 0.083190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3026 % Double Excitation Contribution : 21.6974 % ||T1||/||T2|| : 1.8997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.197991 | | 2 2 | 1 1 | 276 | | 0.564947 | | 3 3 | 1 1 | 307 | | 0.564947 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.093183 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.093183 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.120427 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.227188 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8806 Printed all single excitations greater than 0.176978 Printed all double excitations greater than 0.093161 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202391 5.507337 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.307147657296397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7135 % Double Excitation Contribution : 17.2865 % ||T1||/||T2|| : 2.1874 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 | 276 | | -0.617638 | | 3 3 | 1 1 | 307 | | 0.617638 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.103745 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.103878 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.103745 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.103878 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.120223 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9138 Printed all single excitations greater than 0.181894 Printed all double excitations greater than 0.083154 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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= 0.228818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1976441203 5.3781700941 2 0.2016094047 5.4860709716 3 0.2176954017 5.9237932167 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.311894464183638 @@ 1 2 -124.307929179777389 @@ 1 3 -124.291843182765732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6480 % Double Excitation Contribution (+/-): 3.9075 % / 3.4445 % ||T1||/||T2|| : 3.5499 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 | 276 | | 0.649737 | | 3 3 | 1 1 | 307 | | 0.649737 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.056736 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.056736 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.112382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.192508 Printed all double excitations greater than 0.054229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3185 % Double Excitation Contribution (+/-): 2.3002 % / 5.3813 % ||T1||/||T2|| : 3.4667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.652212 | | 3 3 | 1 1 | 307 | | 0.652212 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.055513 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.055797 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.055618 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.055513 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | -0.055797 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.055618 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.119502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.192165 Printed all double excitations greater than 0.055431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1691 % Double Excitation Contribution (+/-): 0.3955 % / 1.4354 % ||T1||/||T2|| : 7.3225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.738183 | | 1 1 | 2 5 | 222 | | 0.421036 | | 1 1 | 3 5 | 223 | | 0.486866 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.031274 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.031274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027062 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= 0.217695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197855 5.383918 2 0.201855 5.492759 3 0.217740 5.925007 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.291798583448653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7066 % Double Excitation Contribution (+/-): 3.8667 % / 3.4266 % ||T1||/||T2|| : 3.5653 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 | 276 | | 0.649905 | | 3 3 | 1 1 | 307 | | 0.649905 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.056518 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.056518 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.111401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.192569 Printed all double excitations greater than 0.054012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3773 % Double Excitation Contribution (+/-): 2.2833 % / 5.3393 % ||T1||/||T2|| : 3.4812 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 | 276 | | -0.652456 | | 3 3 | 1 1 | 307 | | 0.652456 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.055260 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.055613 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.055472 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.055260 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | -0.055613 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.055472 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.118588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1735 % Double Excitation Contribution (+/-): 0.3938 % / 1.4327 % ||T1||/||T2|| : 7.3313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.738128 | | 1 1 | 2 5 | 222 | | 0.421029 | | 1 1 | 3 5 | 223 | | 0.486849 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.031202 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.031202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027030 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= 0.201855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198185 5.392876 2 0.202222 5.502743 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= 0.202222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198189 5.392995 2 0.202226 5.502856 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 -124.307312335993387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7884 % Double Excitation Contribution (+/-): 3.8105 % / 3.4011 % ||T1||/||T2|| : 3.5870 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 | 276 | | 0.650221 | | 3 3 | 1 1 | 307 | | 0.650221 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.056186 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.056186 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.110102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.192653 Printed all double excitations greater than 0.053709 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 : 92.4600 % Double Excitation Contribution (+/-): 2.2600 % / 5.2799 % ||T1||/||T2|| : 3.5018 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 | 276 | | -0.652801 | | 3 3 | 1 1 | 307 | | 0.652801 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.055313 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.055240 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | -0.055313 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.055240 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.117362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.192312 Printed all double excitations greater than 0.054918 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198243 5.394472 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 -124.311295396397441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8066 % Double Excitation Contribution (+/-): 3.7981 % / 3.3953 % ||T1||/||T2|| : 3.5919 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 | 276 | | 0.650280 | | 3 3 | 1 1 | 307 | | 0.650280 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.056120 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.056120 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.109797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.192672 Printed all double excitations greater than 0.053641 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.352821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1864561417 5.0737297091 2 0.2792527477 7.5988538091 3 0.3288440775 8.9483025370 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.323082442810630 @@ 2 2 -124.230285836782613 @@ 2 3 -124.180694507011296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3910 % Double Excitation Contribution : 12.6090 % ||T1||/||T2|| : 2.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.228197 | | 2 1 | 1 5 | 125 | | 0.863632 | | 2 1 | 2 5 | 126 | | -0.235733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.114867 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072919 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.115930 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.077788 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.082787 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.075413 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.081701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.186966 Printed all double excitations greater than 0.071018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5131 % Double Excitation Contribution : 18.4869 % ||T1||/||T2|| : 2.0998 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 | 156 | | 0.702910 | | 1 2 | 2 1 | 157 | | 0.364671 | | 1 2 | 3 1 | 158 | | 0.392693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.136355 | | 2 1 1 1 | 25 13 1 5 | 25 233 | 52457 | 0.086722 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.118070 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.119512 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.107544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.180569 Printed all double excitations greater than 0.085993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5416 % Double Excitation Contribution : 28.4584 % ||T1||/||T2|| : 1.5855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.757848 | | 2 1 | 2 4 | 95 | | -0.175582 | | 2 1 | 1 5 | 125 | | -0.268617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.211777 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.167975 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.223641 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.162839 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.192931 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.108280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.169164 Printed all double excitations greater than 0.106693 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= 0.328844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186662 5.079344 2 0.279550 7.606931 3 0.329453 8.964871 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= 0.329453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186656 5.079177 2 0.279541 7.606702 3 0.329438 8.964455 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 -124.180100915001461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5242 % Double Excitation Contribution : 12.4758 % ||T1||/||T2|| : 2.6487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.227744 | | 2 1 | 1 5 | 125 | | 0.864471 | | 2 1 | 2 5 | 126 | | -0.235908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.114391 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072633 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.115544 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076783 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.081545 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074055 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.080870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.187109 Printed all double excitations greater than 0.070642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7354 % Double Excitation Contribution : 18.2646 % ||T1||/||T2|| : 2.1154 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 | 156 | | 0.703933 | | 1 2 | 2 1 | 157 | | 0.365522 | | 1 2 | 3 1 | 158 | | 0.393149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.135585 | | 2 1 1 1 | 25 13 1 5 | 25 233 | 52457 | 0.086302 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.117517 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.118318 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.106152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.180815 Printed all double excitations greater than 0.085474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9279 % Double Excitation Contribution : 28.0721 % ||T1||/||T2|| : 1.6007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.760562 | | 2 1 | 2 4 | 95 | | -0.176267 | | 2 1 | 1 5 | 125 | | -0.268251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.208315 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.164546 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.223743 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.162756 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.193175 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.106598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.169621 Printed all double excitations greater than 0.105966 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= 0.279541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187062 5.090227 2 0.280123 7.622542 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= 0.280123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187057 5.090078 2 0.280116 7.622336 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 -124.229422870998505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7776 % Double Excitation Contribution : 12.2224 % ||T1||/||T2|| : 2.6799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.226776 | | 2 1 | 1 5 | 125 | | 0.866104 | | 2 1 | 2 5 | 126 | | -0.236206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.113466 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072080 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.114789 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.074886 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.079172 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.071441 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.079263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.187379 Printed all double excitations greater than 0.069921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1745 % Double Excitation Contribution : 17.8255 % ||T1||/||T2|| : 2.1471 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 | 156 | | 0.705924 | | 1 2 | 2 1 | 157 | | 0.367321 | | 1 2 | 3 1 | 158 | | 0.393976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.134010 | | 2 1 1 1 | 25 13 1 5 | 25 233 | 52457 | 0.085462 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.116382 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.115920 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.103405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.181300 Printed all double excitations greater than 0.084440 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187748 5.108878 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187742 5.108731 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 -124.321796173319171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1861 % Double Excitation Contribution : 11.8139 % ||T1||/||T2|| : 2.7321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.225315 | | 2 1 | 1 5 | 125 | | 0.868700 | | 2 1 | 2 5 | 126 | | -0.236711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.111914 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.071150 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.113514 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.071733 | | 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.068929 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.075353 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.076584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.187815 Printed all double excitations greater than 0.068743 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.286230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1181870830 3.2160341240 2 0.2619674335 7.1284964832 3 0.2726293022 7.4186206893 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.391351501481694 @@ 2 2 -124.247571150984527 @@ 2 3 -124.236909282266822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5962 % Double Excitation Contribution (+/-): 0.2602 % / 1.1436 % ||T1||/||T2|| : 8.3805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.915479 | | 2 1 | 2 5 | 126 | | -0.317849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024718 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027536 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027859 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.031238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7216 % Double Excitation Contribution (+/-): 1.2544 % / 6.0240 % ||T1||/||T2|| : 3.5692 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 | 156 | | -0.388430 | | 1 2 | 2 1 | 157 | | -0.199184 | | 1 2 | 3 1 | 158 | | -0.228608 | | 2 1 | 1 4 | 94 | | 0.762558 | | 2 1 | 2 4 | 95 | | -0.245240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.067918 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.082039 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.084514 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.074550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192584 Printed all double excitations greater than 0.053957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8437 % Double Excitation Contribution (+/-): 1.0662 % / 5.0902 % ||T1||/||T2|| : 3.9043 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 | 156 | | 0.664917 | | 1 2 | 2 1 | 157 | | 0.351332 | | 1 2 | 3 1 | 158 | | 0.377126 | | 2 1 | 1 4 | 94 | | 0.431283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.051741 | | 2 1 1 1 | 24 13 1 5 | 24 233 | (-) 52456 | -0.051169 | | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.053563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049624 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= 0.272629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118212 3.216719 2 0.262193 7.134637 3 0.272793 7.423086 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= 0.272793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118212 3.216725 2 0.262194 7.134653 3 0.272794 7.423112 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 -124.236744244550749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6041 % Double Excitation Contribution (+/-): 0.2582 % / 1.1377 % ||T1||/||T2|| : 8.4046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.915472 | | 2 1 | 2 5 | 126 | | -0.317875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024566 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027472 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027812 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.031039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8263 % Double Excitation Contribution (+/-): 1.2293 % / 5.9444 % ||T1||/||T2|| : 3.5972 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 | 156 | | -0.393406 | | 1 2 | 2 1 | 157 | | -0.201862 | | 1 2 | 3 1 | 158 | | -0.231430 | | 2 1 | 1 4 | 94 | | 0.759507 | | 2 1 | 2 4 | 95 | | -0.244292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.066461 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.080545 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.083910 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.074081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192693 Printed all double excitations greater than 0.053568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8811 % Double Excitation Contribution (+/-): 1.0546 % / 5.0643 % ||T1||/||T2|| : 3.9170 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 | 156 | | 0.662380 | | 1 2 | 2 1 | 157 | | 0.350199 | | 1 2 | 3 1 | 158 | | 0.375525 | | 2 1 | 1 4 | 94 | | 0.437117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.051557 | | 2 1 1 1 | 24 13 1 5 | 24 233 | (-) 52456 | -0.050750 | | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.053054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049473 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= 0.262194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118229 3.217182 2 0.262358 7.139124 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= 0.262358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118230 3.217189 2 0.262359 7.139140 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 -124.247179992218250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6100 % Double Excitation Contribution (+/-): 0.2566 % / 1.1334 % ||T1||/||T2|| : 8.4227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.915464 | | 2 1 | 2 5 | 126 | | -0.317906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024460 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027426 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027779 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.030883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9016 % Double Excitation Contribution (+/-): 1.2100 % / 5.8883 % ||T1||/||T2|| : 3.6177 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 | 156 | | -0.396951 | | 1 2 | 2 1 | 157 | | -0.203808 | | 1 2 | 3 1 | 158 | | -0.233413 | | 2 1 | 1 4 | 94 | | 0.757295 | | 2 1 | 2 4 | 95 | | -0.243631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.065340 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.079360 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.083605 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.073823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.192771 Printed all double excitations greater than 0.053285 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118467 3.223658 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118468 3.223665 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 -124.391071056820053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6820 % Double Excitation Contribution (+/-): 0.2386 % / 1.0794 % ||T1||/||T2|| : 8.6529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.915341 | | 2 1 | 2 5 | 126 | | -0.318309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.023176 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.026828 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027343 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.028863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022961 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.352821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1864561417 5.0737297091 2 0.2792527477 7.5988538091 3 0.3288440775 8.9483025370 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.323082442810630 @@ 3 2 -124.230285836782585 @@ 3 3 -124.180694507011296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3910 % Double Excitation Contribution : 12.6090 % ||T1||/||T2|| : 2.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.228197 | | 3 1 | 1 5 | 125 | | 0.863632 | | 3 1 | 2 5 | 126 | | -0.235733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.114867 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072919 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.115930 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.081701 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.075413 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.082787 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.077788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.186966 Printed all double excitations greater than 0.071018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5131 % Double Excitation Contribution : 18.4869 % ||T1||/||T2|| : 2.0998 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 | 172 | | 0.702910 | | 1 3 | 2 1 | 173 | | 0.364671 | | 1 3 | 3 1 | 174 | | 0.392693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.107544 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.119512 | | 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.136355 | | 1 1 3 1 | 48 36 1 5 | 219 256 | 57849 | 0.086722 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.118070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.180569 Printed all double excitations greater than 0.085993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5416 % Double Excitation Contribution : 28.4584 % ||T1||/||T2|| : 1.5855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.757848 | | 3 1 | 2 4 | 95 | | -0.175582 | | 3 1 | 1 5 | 125 | | -0.268617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.167975 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.211777 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.223641 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.162839 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.192931 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.108280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.169164 Printed all double excitations greater than 0.106693 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= 0.328844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186662 5.079344 2 0.279550 7.606931 3 0.329453 8.964871 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= 0.329453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186656 5.079177 2 0.279541 7.606702 3 0.329438 8.964455 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 -124.180100915001475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5242 % Double Excitation Contribution : 12.4758 % ||T1||/||T2|| : 2.6487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.227744 | | 3 1 | 1 5 | 125 | | 0.864471 | | 3 1 | 2 5 | 126 | | -0.235908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.114391 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072633 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.115544 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.080870 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074055 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.081545 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.076783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.187109 Printed all double excitations greater than 0.070642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7354 % Double Excitation Contribution : 18.2646 % ||T1||/||T2|| : 2.1154 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 | 172 | | 0.703933 | | 1 3 | 2 1 | 173 | | 0.365522 | | 1 3 | 3 1 | 174 | | 0.393149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.106152 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.118318 | | 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.135585 | | 1 1 3 1 | 48 36 1 5 | 219 256 | 57849 | 0.086302 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.117517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.180815 Printed all double excitations greater than 0.085474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9279 % Double Excitation Contribution : 28.0721 % ||T1||/||T2|| : 1.6007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.760562 | | 3 1 | 2 4 | 95 | | -0.176267 | | 3 1 | 1 5 | 125 | | -0.268251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.164546 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.208315 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.223743 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.162756 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.193175 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.106598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.169621 Printed all double excitations greater than 0.105966 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= 0.279541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187062 5.090227 2 0.280123 7.622542 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= 0.280123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187057 5.090078 2 0.280116 7.622336 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 -124.229422870998476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7776 % Double Excitation Contribution : 12.2224 % ||T1||/||T2|| : 2.6799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.226776 | | 3 1 | 1 5 | 125 | | 0.866104 | | 3 1 | 2 5 | 126 | | -0.236206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.113466 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072080 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.114789 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.079263 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.071441 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.079172 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.074886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.187379 Printed all double excitations greater than 0.069921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1745 % Double Excitation Contribution : 17.8255 % ||T1||/||T2|| : 2.1471 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 | 172 | | 0.705924 | | 1 3 | 2 1 | 173 | | 0.367321 | | 1 3 | 3 1 | 174 | | 0.393976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.103405 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.115920 | | 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.134010 | | 1 1 3 1 | 48 36 1 5 | 219 256 | 57849 | 0.085462 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.116382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.181300 Printed all double excitations greater than 0.084440 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187748 5.108878 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187742 5.108731 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 -124.321796173319171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1861 % Double Excitation Contribution : 11.8139 % ||T1||/||T2|| : 2.7321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.225315 | | 3 1 | 1 5 | 125 | | 0.868700 | | 3 1 | 2 5 | 126 | | -0.236711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.111914 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.071150 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.113514 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076584 | | 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.068929 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.075353 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.071733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.187815 Printed all double excitations greater than 0.068743 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.286230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1181870830 3.2160341240 2 0.2619674335 7.1284964832 3 0.2726293022 7.4186206893 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.391351501481708 @@ 3 2 -124.247571150984527 @@ 3 3 -124.236909282266808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5962 % Double Excitation Contribution (+/-): 0.2602 % / 1.1436 % ||T1||/||T2|| : 8.3805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.915479 | | 3 1 | 2 5 | 126 | | -0.317849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027536 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027859 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.031238 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.024718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7216 % Double Excitation Contribution (+/-): 1.2544 % / 6.0240 % ||T1||/||T2|| : 3.5692 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 | 172 | | -0.388430 | | 1 3 | 2 1 | 173 | | -0.199184 | | 1 3 | 3 1 | 174 | | -0.228608 | | 3 1 | 1 4 | 94 | | 0.762558 | | 3 1 | 2 4 | 95 | | -0.245240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.082039 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.084514 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.074550 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.067918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192584 Printed all double excitations greater than 0.053957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8437 % Double Excitation Contribution (+/-): 1.0662 % / 5.0902 % ||T1||/||T2|| : 3.9043 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 | 172 | | 0.664917 | | 1 3 | 2 1 | 173 | | 0.351332 | | 1 3 | 3 1 | 174 | | 0.377126 | | 3 1 | 1 4 | 94 | | 0.431283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.051741 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.053563 | | 1 1 3 1 | 47 36 1 5 | 218 256 | (-) 57848 | -0.051169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049624 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= 0.272629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118212 3.216719 2 0.262193 7.134637 3 0.272793 7.423086 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= 0.272793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118212 3.216725 2 0.262194 7.134653 3 0.272794 7.423112 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 -124.236744244550735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6041 % Double Excitation Contribution (+/-): 0.2582 % / 1.1377 % ||T1||/||T2|| : 8.4046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.915472 | | 3 1 | 2 5 | 126 | | -0.317875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027472 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027812 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.031039 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.024566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8263 % Double Excitation Contribution (+/-): 1.2293 % / 5.9444 % ||T1||/||T2|| : 3.5972 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 | 172 | | -0.393406 | | 1 3 | 2 1 | 173 | | -0.201862 | | 1 3 | 3 1 | 174 | | -0.231430 | | 3 1 | 1 4 | 94 | | 0.759507 | | 3 1 | 2 4 | 95 | | -0.244292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.080545 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.083910 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.074081 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.066461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192693 Printed all double excitations greater than 0.053568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8811 % Double Excitation Contribution (+/-): 1.0546 % / 5.0643 % ||T1||/||T2|| : 3.9170 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 | 172 | | 0.662380 | | 1 3 | 2 1 | 173 | | 0.350199 | | 1 3 | 3 1 | 174 | | 0.375525 | | 3 1 | 1 4 | 94 | | 0.437117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.051557 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.053054 | | 1 1 3 1 | 47 36 1 5 | 218 256 | (-) 57848 | -0.050750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049473 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= 0.262194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118229 3.217182 2 0.262358 7.139124 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= 0.262358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118230 3.217189 2 0.262359 7.139140 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 -124.247179992218250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6100 % Double Excitation Contribution (+/-): 0.2566 % / 1.1334 % ||T1||/||T2|| : 8.4227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.915464 | | 3 1 | 2 5 | 126 | | -0.317906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027426 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027779 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.030883 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.024460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9016 % Double Excitation Contribution (+/-): 1.2100 % / 5.8883 % ||T1||/||T2|| : 3.6177 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 | 172 | | -0.396951 | | 1 3 | 2 1 | 173 | | -0.203808 | | 1 3 | 3 1 | 174 | | -0.233413 | | 3 1 | 1 4 | 94 | | 0.757295 | | 3 1 | 2 4 | 95 | | -0.243631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.079360 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.083605 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.073823 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.065340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.192771 Printed all double excitations greater than 0.053285 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118467 3.223658 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118468 3.223665 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 -124.391071056820067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6820 % Double Excitation Contribution (+/-): 0.2386 % / 1.0794 % ||T1||/||T2|| : 8.6529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.915341 | | 3 1 | 2 5 | 126 | | -0.318309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.026828 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027343 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.028863 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.023176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022961 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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= 0.419066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1956357821 5.3235204309 2 0.1983038741 5.3961229072 3 0.3570407368 9.7155726675 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.313902802411562 @@ 4 2 -124.311234710421090 @@ 4 3 -124.152497847681573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2268 % Double Excitation Contribution : 22.7732 % ||T1||/||T2|| : 1.8415 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 | 112 | | 0.596030 | | 3 2 | 1 1 | 81 | | 0.596030 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.110779 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.108550 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.132932 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.132932 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135292 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.135292 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.110779 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.108550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9114 Printed all single excitations greater than 0.175758 Printed all double excitations greater than 0.095442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8030 % Double Excitation Contribution : 22.1970 % ||T1||/||T2|| : 1.8722 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 | 112 | | 0.598404 | | 3 2 | 1 1 | 81 | | -0.598404 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.110974 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.108716 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.132430 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.132430 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.132430 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.132430 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.110974 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.108716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.176412 Printed all double excitations greater than 0.094227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1706 % Double Excitation Contribution : 93.8294 % ||T1||/||T2|| : 0.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | -0.221870 | | 4 1 | 2 5 | 66 | | -0.090209 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.851260 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.249693 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.249693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.049681 Printed all double excitations greater than 0.193731 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= 0.357041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197850 5.383761 2 0.200421 5.453720 3 0.359552 9.783908 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= 0.359552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197766 5.381487 2 0.200340 5.451539 3 0.359455 9.781266 Converged root to diff. 0.000097 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.150083656689731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2202 % Double Excitation Contribution : 21.7798 % ||T1||/||T2|| : 1.8951 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 | 112 | | 0.600097 | | 3 2 | 1 1 | 81 | | 0.600097 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.108103 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.106659 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.127770 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127770 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.130500 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.130500 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.108103 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.106659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.176884 Printed all double excitations greater than 0.093338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8234 % Double Excitation Contribution : 21.1766 % ||T1||/||T2|| : 1.9293 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 | 112 | | 0.602566 | | 3 2 | 1 1 | 81 | | -0.602566 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.108383 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.106893 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.127038 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127038 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.127038 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.127038 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.108383 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.106893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9149 Printed all single excitations greater than 0.177565 Printed all double excitations greater than 0.092036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3343 % Double Excitation Contribution : 93.6657 % ||T1||/||T2|| : 0.2601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | -0.224986 | | 4 1 | 2 5 | 66 | | -0.090910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.849507 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.249807 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.249807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.050336 Printed all double excitations greater than 0.193562 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= 0.200340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202444 5.508780 2 0.204815 5.573297 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= 0.204815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202331 5.505713 2 0.204706 5.570326 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= 0.204706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202334 5.505788 2 0.204708 5.570399 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 -124.304830192476416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2730 % Double Excitation Contribution : 19.7270 % ||T1||/||T2|| : 2.0172 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 | 112 | | 0.608456 | | 3 2 | 1 1 | 81 | | 0.608456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.102279 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.102405 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.116878 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116878 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.120327 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.120327 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.102279 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.102405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.179190 Printed all double excitations greater than 0.088830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9191 % Double Excitation Contribution : 19.0809 % ||T1||/||T2|| : 2.0593 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 | 112 | | 0.611052 | | 3 2 | 1 1 | 81 | | -0.611052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.102699 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.102745 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.115701 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.115701 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.115701 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.115701 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.102699 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.102745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9179 Printed all single excitations greater than 0.179910 Printed all double excitations greater than 0.087363 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202391 5.507344 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.307147408902054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2996 % Double Excitation Contribution : 19.7004 % ||T1||/||T2|| : 2.0189 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 | 112 | | 0.608558 | | 3 2 | 1 1 | 81 | | 0.608558 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.102221 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.102351 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.116727 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116727 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.120182 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.120182 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.102221 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.102351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.179220 Printed all double excitations greater than 0.088770 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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= 0.396623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1970713052 5.3625830028 2 0.1981766350 5.3926605554 3 0.3098970929 8.4327288614 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.312467279264609 @@ 4 2 -124.311361949514350 @@ 4 3 -124.199641491539410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2003 % Double Excitation Contribution (+/-): 2.5984 % / 6.2013 % ||T1||/||T2|| : 3.2193 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 | 112 | | 0.647659 | | 3 2 | 1 1 | 81 | | 0.647659 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.059766 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.059710 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.066462 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.066462 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.069467 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.069467 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.059766 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.059710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.190998 Printed all double excitations greater than 0.059328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7939 % Double Excitation Contribution (+/-): 2.6640 % / 6.5421 % ||T1||/||T2|| : 3.1404 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 | 112 | | 0.646522 | | 3 2 | 1 1 | 81 | | -0.646522 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.067447 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.067447 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.071718 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.071718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.190572 Printed all double excitations greater than 0.060683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8726 % Double Excitation Contribution (+/-): 13.1004 % / 85.0270 % ||T1||/||T2|| : 0.1381 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 | 112 | | 0.093450 | | 3 2 | 1 1 | 81 | | -0.093450 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.202137 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.317820 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.793214 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.258525 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.258525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.027368 Printed all double excitations greater than 0.198119 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= 0.309897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199587 5.431051 2 0.200907 5.466957 3 0.314384 8.554814 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= 0.314384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199470 5.427854 2 0.200780 5.463509 3 0.314163 8.548822 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= 0.314163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199467 5.427784 2 0.200778 5.463443 3 0.314174 8.549119 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.195364232678997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8054 % Double Excitation Contribution (+/-): 2.4377 % / 5.7569 % ||T1||/||T2|| : 3.3471 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 | 112 | | 0.650130 | | 3 2 | 1 1 | 81 | | 0.650130 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.057488 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.057671 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061843 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.061843 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065266 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.065266 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.057488 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.057671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.191630 Printed all double excitations greater than 0.057253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4097 % Double Excitation Contribution (+/-): 2.4951 % / 6.0952 % ||T1||/||T2|| : 3.2621 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 | 112 | | 0.649061 | | 3 2 | 1 1 | 81 | | -0.649061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.062968 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.062968 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.067903 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.067903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.191217 Printed all double excitations greater than 0.058618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9421 % Double Excitation Contribution (+/-): 12.7811 % / 85.2768 % ||T1||/||T2|| : 0.1407 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 | 112 | | 0.095272 | | 3 2 | 1 1 | 81 | | -0.095272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.313712 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.794642 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.259316 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.259316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.027872 Printed all double excitations greater than 0.198048 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= 0.200778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202244 5.503339 2 0.203802 5.545728 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= 0.203802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202180 5.501608 2 0.203728 5.543727 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.305810371365681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4506 % Double Excitation Contribution (+/-): 2.2624 % / 5.2870 % ||T1||/||T2|| : 3.4994 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 | 112 | | 0.652769 | | 3 2 | 1 1 | 81 | | 0.652769 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.055344 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.055267 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056852 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.056852 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.060667 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060667 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.055344 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.055267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.192302 Printed all double excitations greater than 0.054952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0694 % Double Excitation Contribution (+/-): 2.3114 % / 5.6192 % ||T1||/||T2|| : 3.4073 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 | 112 | | 0.651783 | | 3 2 | 1 1 | 81 | | -0.651783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.058106 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.058106 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.063689 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.063689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.191906 Printed all double excitations greater than 0.056323 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202221 5.502723 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 -124.307317222666100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4580 % Double Excitation Contribution (+/-): 2.2604 % / 5.2815 % ||T1||/||T2|| : 3.5013 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 | 112 | | 0.652796 | | 3 2 | 1 1 | 81 | | 0.652796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.055319 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.055245 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056800 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.056800 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.060611 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060611 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.055319 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.055245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.192310 Printed all double excitations greater than 0.054925 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0435631634 Total MP2 energy: -124.4781519152 Total CC2 energy: -124.4920739861 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1837071 | 4.99893 | 40319.053 | 86.14 | | ^1A1 | 2 | 0.1854917 | 5.04748 | 40710.711 | 88.87 | | ^1A1 | 3 | 0.3131243 | 8.52054 | 68722.831 | 93.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1818373 | 4.94804 | 39908.675 | 95.64 | | ^3A1 | 2 | 0.1854323 | 5.04587 | 40697.693 | 95.38 | | ^3A1 | 3 | 0.2180578 | 5.93365 | 47858.146 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1829463 | 4.97822 | 40152.071 | 92.15 | | ^1B1 | 2 | 0.2838943 | 7.72516 | 62307.594 | 90.06 | | ^1B1 | 3 | 0.3482803 | 9.47719 | 76438.679 | 92.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1079935 | 2.93865 | 23701.827 | 99.16 | | ^3B1 | 2 | 0.2667562 | 7.25881 | 58546.224 | 96.98 | | ^3B1 | 3 | 0.2761338 | 7.51398 | 60604.361 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1829463 | 4.97822 | 40152.071 | 92.15 | | ^1B2 | 2 | 0.2838943 | 7.72516 | 62307.594 | 90.06 | | ^1B2 | 3 | 0.3482803 | 9.47719 | 76438.679 | 92.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1079935 | 2.93865 | 23701.827 | 99.16 | | ^3B2 | 2 | 0.2667562 | 7.25881 | 58546.224 | 96.98 | | ^3B2 | 3 | 0.2761338 | 7.51398 | 60604.361 | 96.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1854904 | 5.04745 | 40710.432 | 86.73 | | ^1A2 | 2 | 0.1874406 | 5.10052 | 41138.455 | 87.44 | | ^1A2 | 3 | 0.4306882 | 11.71962 | 94525.143 | 87.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1854304 | 5.04582 | 40697.267 | 95.38 | | ^3A2 | 2 | 0.1872347 | 5.09491 | 41093.259 | 95.11 | | ^3A2 | 3 | 0.4312571 | 11.73510 | 94649.991 | 94.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.3083668635 2 ^1A1 -124.3065823355 3 ^1A1 -124.1789497264 1 ^3A1 -124.3102366812 2 ^3A1 -124.3066416517 3 ^3A1 -124.2740162264 1 ^1B1 -124.3091276862 2 ^1B1 -124.2081796972 3 ^1B1 -124.1437937330 1 ^3B1 -124.3840805165 2 ^3B1 -124.2253177572 3 ^3B1 -124.2159401987 1 ^1B2 -124.3091276862 2 ^1B2 -124.2081796972 3 ^1B2 -124.1437937330 1 ^3B2 -124.3840805165 2 ^3B2 -124.2253177572 3 ^3B2 -124.2159401987 1 ^1A2 -124.3065836102 2 ^1A2 -124.3046333931 3 ^1A2 -124.0613857422 1 ^3A2 -124.3066435932 2 ^3A2 -124.3048393178 3 ^3A2 -124.0608168924 Total SCF energy: -124.0435631634 Total RSTAR energy: -124.4920739861 Total CCSD energy: -124.4877166491 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2322233 | 6.31912 | 50967.131 | 92.07 | | ^1A1 | 2 | 0.2448026 | 6.66142 | 53727.956 | 92.07 | | ^1A1 | 3 | 0.3317037 | 9.02612 | 72800.549 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2162475 | 5.88439 | 47460.844 | 98.63 | | ^3A1 | 2 | 0.2234827 | 6.08127 | 49048.793 | 97.62 | | ^3A1 | 3 | 0.2288180 | 6.22645 | 50219.735 | 97.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1934988 | 5.26537 | 42468.068 | 92.53 | | ^1B1 | 2 | 0.2914403 | 7.93049 | 63963.741 | 91.13 | | ^1B1 | 3 | 0.3528208 | 9.60074 | 77435.210 | 87.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1165628 | 3.17184 | 25582.578 | 99.20 | | ^3B1 | 2 | 0.2738273 | 7.45122 | 60098.142 | 97.56 | | ^3B1 | 3 | 0.2862303 | 7.78872 | 62820.282 | 96.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1934988 | 5.26537 | 42468.068 | 92.53 | | ^1B2 | 2 | 0.2914403 | 7.93049 | 63963.741 | 91.13 | | ^1B2 | 3 | 0.3528208 | 9.60074 | 77435.210 | 87.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1165628 | 3.17184 | 25582.578 | 99.20 | | ^3B2 | 2 | 0.2738273 | 7.45122 | 60098.142 | 97.56 | | ^3B2 | 3 | 0.2862303 | 7.78872 | 62820.282 | 96.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2322240 | 6.31914 | 50967.284 | 91.45 | | ^1A2 | 2 | 0.2338897 | 6.36446 | 51332.862 | 92.14 | | ^1A2 | 3 | 0.4190658 | 11.40336 | 91974.310 | 12.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2288162 | 6.22640 | 50219.340 | 97.13 | | ^3A2 | 2 | 0.2322903 | 6.32094 | 50981.837 | 96.90 | | ^3A2 | 3 | 0.3966226 | 10.79265 | 87048.609 | 2.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2554933095 2 ^1A1 -124.2429140661 3 ^1A1 -124.1560129390 1 ^3A1 -124.2714691300 2 ^3A1 -124.2642339010 3 ^3A1 -124.2588986970 1 ^1B1 -124.2942178936 2 ^1B1 -124.1962763966 3 ^1B1 -124.1348958693 1 ^3B1 -124.3711538481 2 ^3B1 -124.2138893623 3 ^3B1 -124.2014863827 1 ^1B2 -124.2942178936 2 ^1B2 -124.1962763966 3 ^1B2 -124.1348958693 1 ^3B2 -124.3711538481 2 ^3B2 -124.2138893623 3 ^3B2 -124.2014863827 1 ^1A2 -124.2554926119 2 ^1A2 -124.2538269169 3 ^1A2 -124.0686508535 1 ^3A2 -124.2589004981 2 ^3A2 -124.2554263060 3 ^3A2 -124.0910940004 Total SCF energy: -124.0435631634 Total RSTAR energy: -124.4877166491 Total CC3 energy: -124.5095385845 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2023909 | 5.50734 | 44419.674 | 82.71 | | ^1A1 | 2 | 0.2038924 | 5.54819 | 44749.209 | 78.30 | | ^1A1 | 3 | 0.3192408 | 8.68698 | 70065.260 | 86.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1982432 | 5.39447 | 43509.350 | 92.81 | | ^3A1 | 2 | 0.2022262 | 5.50286 | 44383.531 | 92.46 | | ^3A1 | 3 | 0.2177400 | 5.92501 | 47788.406 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1877424 | 5.10873 | 41204.696 | 88.19 | | ^1B1 | 2 | 0.2801157 | 7.62234 | 61478.292 | 82.17 | | ^1B1 | 3 | 0.3294377 | 8.96445 | 72303.210 | 71.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1184675 | 3.22367 | 26000.617 | 98.68 | | ^3B1 | 2 | 0.2623586 | 7.13914 | 57581.055 | 92.90 | | ^3B1 | 3 | 0.2727943 | 7.42311 | 59871.437 | 93.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1877424 | 5.10873 | 41204.696 | 88.19 | | ^1B2 | 2 | 0.2801157 | 7.62234 | 61478.292 | 82.17 | | ^1B2 | 3 | 0.3294377 | 8.96445 | 72303.210 | 71.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1184675 | 3.22367 | 26000.617 | 98.68 | | ^3B2 | 2 | 0.2623586 | 7.13914 | 57581.055 | 92.90 | | ^3B2 | 3 | 0.2727943 | 7.42311 | 59871.437 | 93.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2023912 | 5.50734 | 44419.728 | 80.30 | | ^1A2 | 2 | 0.2047084 | 5.57040 | 44928.298 | 80.92 | | ^1A2 | 3 | 0.3594549 | 9.78127 | 78891.237 | 6.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2022214 | 5.50272 | 44382.458 | 92.46 | | ^3A2 | 2 | 0.2037282 | 5.54373 | 44713.174 | 92.07 | | ^3A2 | 3 | 0.3141744 | 8.54912 | 68953.299 | 1.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.3071476573 2 ^1A1 -124.3056461825 3 ^1A1 -124.1902977651 1 ^3A1 -124.3112953964 2 ^3A1 -124.3073123360 3 ^3A1 -124.2917985834 1 ^1B1 -124.3217961733 2 ^1B1 -124.2294228710 3 ^1B1 -124.1801009150 1 ^3B1 -124.3910710568 2 ^3B1 -124.2471799922 3 ^3B1 -124.2367442446 1 ^1B2 -124.3217961733 2 ^1B2 -124.2294228710 3 ^1B2 -124.1801009150 1 ^3B2 -124.3910710568 2 ^3B2 -124.2471799922 3 ^3B2 -124.2367442446 1 ^1A2 -124.3071474089 2 ^1A2 -124.3048301925 3 ^1A2 -124.1500836567 1 ^3A2 -124.3073172227 2 ^3A2 -124.3058103714 3 ^3A2 -124.1953642327 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 108666.002 27275.095 Date and time (Linux) : Thu Jan 23 03:34:10 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 30 hours 11 minutes 13 seconds Total wall time used in DALTON: 7 hours 34 minutes 37 seconds Date and time (Linux) : Thu Jan 23 03:34:10 2020 Host name : nazare034.cluster