************************************************************************ *************** 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 12:52:23 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.400 ******************************************************************* *********** 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 0.88051817 Isotope 1 5 : 0.00000000 0.00000000 -1.51948183 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 -1.5194818345 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.242656 0.000000 1.000000 0.000000 IC 11.242656 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44951.92 MHz ( 1.499435 cm-1) @ Nuclear repulsion energy : 18.750000000000 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 0.32725432 0.83179745 2.77457765 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 4.18 seconds Total CPU time used in HERMIT: 4.54 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 -26.384734 -7.704324 -1.728805 -0.799965 -0.393984 -0.173288 Huckel EWMO eigenvalues for symmetry : 2 -0.769184 -0.270716 Huckel EWMO eigenvalues for symmetry : 3 -0.769184 -0.270716 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 12:52:24 2020 Host name : nazare034.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.14 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -123.985311314 1.95D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996294 @ MULPOP B 0.36; F -0.36; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.152753034 3.91D-01 -1.67D-01 5 1 1 0 Virial theorem: -V/T = 2.001340 @ MULPOP B 0.17; F -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.164212870 1.33D-01 -1.15D-02 5 1 1 0 Virial theorem: -V/T = 1.999428 @ MULPOP B 0.17; F -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.165662943 5.95D-02 -1.45D-03 5 1 1 0 Virial theorem: -V/T = 2.001195 @ MULPOP B 0.16; F -0.16; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.165866678 1.65D-02 -2.04D-04 5 1 1 0 Virial theorem: -V/T = 2.000424 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 6 -124.165896442 2.80D-03 -2.98D-05 5 1 1 0 Virial theorem: -V/T = 2.000531 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 7 -124.165897317 3.45D-04 -8.75D-07 5 1 1 0 Virial theorem: -V/T = 2.000538 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 8 -124.165897338 5.24D-05 -2.07D-08 5 1 1 0 Virial theorem: -V/T = 2.000538 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 9 -124.165897339 6.64D-06 -5.57D-10 5 1 1 0 Virial theorem: -V/T = 2.000538 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 10 -124.165897339 1.31D-06 -9.07D-12 5 1 1 0 Virial theorem: -V/T = 2.000538 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 11 -124.165897339 2.68D-07 4.83D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.165897338707 2.68D-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 -26.37471847 -7.71001734 -1.69551567 -0.85140075 -0.40593570 0.11713624 0.15196940 0.36095344 0.37162319 0.46557312 0.51786185 0.63237089 0.84150072 1.06636684 1.12358091 1.16524806 1.18270456 1.32007965 1.49216869 1.89199465 1.90944718 2.20076992 2.35032368 2.40885277 2.67591073 2 B1 -0.74267878 0.07749878 0.22461417 0.44548556 0.65100064 0.73399869 1.16101953 1.21294003 1.44449775 1.53158093 2.12493667 2.45810641 2.64806909 3.34138584 3.82530409 3.93319420 4.06497585 4.38625955 4.66752927 5.03896214 5.30251358 3 B2 -0.74267878 0.07749878 0.22461417 0.44548556 0.65100064 0.73399869 1.16101953 1.21294003 1.44449775 1.53158093 2.12493667 2.45810641 2.64806909 3.34138584 3.82530409 3.93319420 4.06497585 4.38625955 4.66752927 5.03896214 5.30251358 4 A2 0.37162319 1.06636684 1.18270456 1.89199465 2.40885277 3.38749640 3.58273268 3.89677252 5.03020490 5.31794096 5.63091729 11.88879926 12.15363951 14.93573409 15.58219214 31.43395395 E(LUMO) : 0.07749878 au (symmetry 3) - E(HOMO) : -0.40593570 au (symmetry 1) ------------------------------------------ gap : 0.48343447 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.493 0.897 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.165897338707 @ Nuclear repulsion: 18.750000000000 @ Electronic energy: -142.915897338707 @ Final gradient norm: 0.000000267755 Date and time (Linux) : Wed Jan 22 12:52:25 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 0.0001 1.0007 -0.0129 0.0072 -0.0004 -0.1111 -0.1007 2 B :s 0.0004 0.0047 0.2163 -0.4568 0.7727 -0.6746 -0.7312 3 B :s -0.0004 -0.0071 0.0135 -0.0744 -0.0835 -3.6740 -3.2387 4 B :s -0.0000 0.0074 -0.0981 0.2226 0.1415 3.3481 4.3404 5 B :s -0.0001 -0.0014 -0.0527 0.1449 0.2151 7.1321 4.7322 6 B :pz 0.0003 0.0300 0.2175 -0.3625 -0.5569 0.2482 0.0137 7 B :pz -0.0007 -0.0177 -0.0065 -0.0249 0.0111 0.2437 -0.6716 8 B :pz 0.0003 -0.0176 -0.1061 0.2238 0.0579 -1.9325 3.1820 9 B :pz -0.0001 -0.0076 -0.0522 0.0985 0.0877 0.8345 -1.5905 10 B :dxx -0.0000 0.0001 -0.0042 0.0063 0.0059 0.1471 0.1388 11 B :dyy -0.0000 0.0001 -0.0042 0.0063 0.0059 0.1471 0.1388 12 B :dzz -0.0001 0.0000 0.0084 -0.0061 -0.0018 0.1610 0.1265 13 B :dxx -0.0000 -0.0025 -0.0016 -0.0083 -0.0173 -1.1864 -1.1236 14 B :dyy -0.0000 -0.0025 -0.0016 -0.0083 -0.0173 -1.1864 -1.1236 15 B :dzz -0.0003 -0.0035 0.0120 -0.0532 -0.0433 -1.3797 -1.0449 16 B :dxx -0.0000 -0.0004 -0.0023 -0.0057 -0.0161 -1.3166 -1.0107 17 B :dyy -0.0000 -0.0004 -0.0023 -0.0057 -0.0161 -1.3166 -1.0107 18 B :dzz 0.0000 -0.0007 0.0012 -0.0009 -0.0308 -1.4987 -0.9828 19 B :fxxz 0.0000 0.0006 -0.0013 0.0017 0.0010 0.0067 -0.0161 20 B :fyyz 0.0000 0.0006 -0.0013 0.0017 0.0010 0.0067 -0.0161 21 B :fzzz -0.0000 0.0004 0.0032 -0.0037 -0.0006 -0.0011 -0.0188 22 B :fxxz -0.0001 0.0005 0.0012 -0.0089 0.0021 0.1470 -0.3036 23 B :fyyz -0.0001 0.0005 0.0012 -0.0089 0.0021 0.1470 -0.3036 24 B :fzzz -0.0001 0.0001 0.0046 -0.0140 0.0006 0.1096 -0.3050 25 B :g500 0.0000 0.0001 -0.0002 0.0005 0.0010 0.0474 0.0473 26 B :g500 0.0000 0.0002 -0.0004 0.0010 0.0020 0.0947 0.0946 27 B :g500 -0.0000 0.0001 -0.0007 0.0032 0.0026 0.1073 0.0876 28 B :g500 0.0000 0.0001 -0.0002 0.0005 0.0010 0.0474 0.0473 29 B :g500 -0.0000 0.0001 -0.0007 0.0032 0.0026 0.1073 0.0876 30 B :g500 0.0000 0.0000 0.0007 0.0012 0.0011 0.0556 0.0397 31 F :s 1.0018 -0.0001 -0.0090 0.0000 -0.0003 0.0013 0.0050 32 F :s 0.0071 0.0021 0.9150 0.2275 -0.0923 -0.1217 0.1233 33 F :s 0.0001 -0.0008 0.0081 0.0114 -0.0007 -0.0557 -0.0386 34 F :s -0.0023 0.0023 -0.0183 0.0260 -0.0055 -0.0918 0.1073 35 F :s -0.0032 0.0036 -0.0447 0.0594 -0.0153 1.0640 -0.0178 36 F :pz -0.0051 -0.0022 -0.1025 0.8654 0.2109 -0.0615 -0.0574 37 F :pz 0.0029 0.0015 -0.0059 0.0134 0.0035 -0.0276 0.0935 38 F :pz 0.0013 -0.0075 0.0185 -0.0862 -0.0109 0.1474 -0.3925 39 F :pz 0.0012 -0.0005 0.0158 -0.0368 0.0092 -0.5000 0.2259 46 F :dxx 0.0002 -0.0003 0.0039 0.0112 0.0012 -0.0614 -0.0119 47 F :dyy 0.0002 -0.0003 0.0039 0.0112 0.0012 -0.0614 -0.0119 48 F :dzz 0.0005 0.0013 0.0081 0.0023 -0.0003 -0.0200 -0.0013 52 F :fxxz 0.0000 0.0007 -0.0013 0.0066 0.0006 -0.0201 0.0392 53 F :fyyz 0.0000 0.0007 -0.0013 0.0066 0.0006 -0.0201 0.0392 54 F :fzzz -0.0000 0.0004 -0.0025 0.0086 0.0017 -0.0250 0.0356 Orbital 8 9 10 11 12 13 14 1 B :s 0.1579 -0.0000 0.0518 0.2981 0.0187 -0.0509 -0.0000 2 B :s 0.6116 -0.0000 0.2150 0.6863 0.0401 0.0024 -0.0000 3 B :s 4.9266 -0.0000 2.1110 10.5316 1.3138 -2.4071 -0.0000 4 B :s -10.5117 -0.0000 3.2945 -18.4228 0.5198 2.8880 0.0000 5 B :s -3.9368 -0.0000 -5.3520 -8.1610 -2.3134 2.3838 0.0000 6 B :pz 0.1019 0.0000 0.3051 0.0683 0.7736 1.2764 0.0000 7 B :pz -0.9985 -0.0000 -0.8470 0.6365 2.6077 1.2888 -0.0000 8 B :pz 1.4620 -0.0000 9.3460 -3.8708 -8.3655 -6.5102 -0.0000 9 B :pz -0.7615 -0.0000 -1.2192 0.9633 0.0431 0.8592 -0.0000 10 B :dxx -0.2025 -0.1316 -0.0563 -0.4649 0.0205 0.0261 -0.3337 11 B :dyy -0.2025 0.1316 -0.0563 -0.4649 0.0205 0.0261 0.3337 12 B :dzz -0.2011 0.0000 -0.1601 -0.3527 -0.2253 0.2329 0.0000 13 B :dxx 1.6920 0.7551 0.5198 3.6499 -0.0348 -0.2857 2.3167 14 B :dyy 1.6920 -0.7551 0.5198 3.6499 -0.0348 -0.2857 -2.3167 15 B :dzz 1.2410 -0.0000 1.5183 3.1120 1.9081 -1.9341 -0.0000 16 B :dxx 1.5122 -0.6629 0.8869 2.5560 0.6867 -0.8373 -0.5588 17 B :dyy 1.5122 0.6629 0.8869 2.5560 0.6867 -0.8373 0.5588 18 B :dzz 0.1666 -0.0000 2.6164 2.8009 -0.3466 -0.1099 -0.0000 19 B :fxxz -0.0255 0.0012 -0.0100 0.0128 0.0429 0.0373 -0.0147 20 B :fyyz -0.0255 -0.0012 -0.0100 0.0128 0.0429 0.0373 0.0147 21 B :fzzz -0.0419 0.0000 0.0109 0.0200 0.0746 0.0127 0.0000 22 B :fxxz -0.3043 -0.0128 -0.5590 0.2948 1.0183 0.6466 0.1513 23 B :fyyz -0.3043 0.0128 -0.5590 0.2948 1.0183 0.6466 -0.1513 24 B :fzzz -0.5270 -0.0000 -0.2894 0.2881 1.1392 0.6129 -0.0000 25 B :g500 -0.0665 -0.0632 -0.0168 -0.1553 0.0167 -0.0053 -0.1763 26 B :g500 -0.1330 0.0000 -0.0337 -0.3105 0.0335 -0.0106 0.0000 27 B :g500 -0.1160 -0.0634 -0.0949 -0.2653 -0.1027 0.1100 -0.1740 28 B :g500 -0.0665 0.0632 -0.0168 -0.1553 0.0167 -0.0053 0.1763 29 B :g500 -0.1160 0.0634 -0.0949 -0.2653 -0.1027 0.1100 0.1740 30 B :g500 -0.0675 0.0000 -0.0527 -0.1094 -0.1066 0.1110 0.0000 31 F :s 0.0196 -0.0000 -0.0398 -0.0089 0.0230 -0.0305 -0.0000 32 F :s 0.0449 -0.0000 -0.4644 0.0819 0.0333 -0.1733 -0.0000 33 F :s -0.2748 -0.0000 0.5430 0.1036 -0.2151 0.2843 -0.0000 34 F :s -0.1665 -0.0000 0.7623 -0.1374 -0.4948 0.0314 0.0000 35 F :s 5.1713 0.0000 -10.9094 0.6942 0.3699 -0.7731 0.0000 36 F :pz 0.2097 0.0000 0.0939 -0.1748 -0.0224 0.5550 0.0000 37 F :pz 0.1862 -0.0000 -0.0258 -0.1613 -0.0148 -0.3579 -0.0000 38 F :pz -0.8085 0.0000 0.1277 0.6881 -0.1916 1.7523 0.0000 39 F :pz -1.3970 -0.0000 3.0649 -1.1578 2.4350 -1.5631 -0.0000 40 F :dxx -0.0076 -0.0008 0.0134 0.0046 -0.0091 0.0096 0.0029 41 F :dyy -0.0076 0.0008 0.0134 0.0046 -0.0091 0.0096 -0.0029 42 F :dzz -0.0070 -0.0000 0.0124 0.0019 -0.0066 0.0113 -0.0000 43 F :dxx -0.0176 -0.0022 0.0395 0.0078 -0.0211 0.0175 0.0058 44 F :dyy -0.0176 0.0022 0.0395 0.0078 -0.0211 0.0175 -0.0058 45 F :dzz -0.0280 -0.0000 0.0480 0.0078 0.0031 0.0220 -0.0000 46 F :dxx -0.2478 -0.0073 0.5860 0.0465 -0.2107 0.1706 0.0501 47 F :dyy -0.2478 0.0073 0.5860 0.0465 -0.2107 0.1706 -0.0501 48 F :dzz -0.1186 -0.0000 0.3606 0.0321 -0.3554 0.3001 -0.0000 52 F :fxxz 0.0629 0.0006 0.0187 -0.0703 0.0324 -0.1774 0.0018 53 F :fyyz 0.0629 -0.0006 0.0187 -0.0703 0.0324 -0.1774 -0.0018 54 F :fzzz 0.0519 -0.0000 0.0362 -0.0658 0.0546 -0.1890 -0.0000 57 F :g500 -0.0058 0.0000 0.0110 0.0025 -0.0021 0.0052 0.0002 59 F :g500 -0.0058 -0.0000 0.0110 0.0025 -0.0021 0.0052 -0.0002 Orbital 15 1 B :s -0.6017 2 B :s -3.4856 3 B :s -18.8552 4 B :s 41.7627 5 B :s 6.6256 6 B :pz -0.4211 7 B :pz 0.2822 8 B :pz 5.8721 9 B :pz -0.1029 10 B :dxx 0.8513 11 B :dyy 0.8513 12 B :dzz 0.5557 13 B :dxx -6.8129 14 B :dyy -6.8129 15 B :dzz -4.6056 16 B :dxx -2.8297 17 B :dyy -2.8297 18 B :dzz -1.4887 19 B :fxxz 0.0145 20 B :fyyz 0.0145 21 B :fzzz 0.0330 24 B :fzzz 0.3373 25 B :g500 0.2895 26 B :g500 0.5790 27 B :g500 0.4341 28 B :g500 0.2895 29 B :g500 0.4341 30 B :g500 0.1700 31 F :s -0.0716 33 F :s 1.0667 34 F :s 1.7929 35 F :s -16.7557 36 F :pz -0.0899 37 F :pz -0.2196 38 F :pz 1.0051 39 F :pz 3.9446 40 F :dxx 0.0308 41 F :dyy 0.0308 42 F :dzz 0.0264 43 F :dxx 0.0814 44 F :dyy 0.0814 45 F :dzz 0.0768 46 F :dxx 1.1169 47 F :dyy 1.1169 48 F :dzz 0.8815 52 F :fxxz -0.0787 53 F :fyyz -0.0787 54 F :fzzz -0.0683 55 F :g500 0.0104 56 F :g500 0.0209 57 F :g500 0.0215 58 F :g500 0.0104 59 F :g500 0.0215 60 F :g500 0.0107 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2291 -0.5551 -0.6371 0.1222 -1.2916 0.4676 -0.0182 2 B :px -0.0012 -0.2731 0.9417 -0.3093 -2.3395 1.0439 0.0274 3 B :px 0.0907 1.3692 -4.5667 1.4997 10.1929 -5.1063 -0.2080 4 B :px 0.0427 -0.9439 1.7687 -0.1720 -1.1774 -0.0192 -0.1380 5 B :dxz -0.0114 0.0158 0.0335 0.3061 0.0263 0.1244 -0.6931 6 B :dxz -0.0348 -0.0708 -0.2030 -1.8098 -0.2854 -0.8897 4.8223 7 B :dxz -0.0107 0.0210 0.1345 1.7192 -0.2055 -1.0630 -1.4800 8 B :fxxx 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053 9 B :fxyy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053 10 B :fxzz -0.0055 -0.0075 0.0252 -0.0074 -0.0563 0.0209 -0.0064 11 B :fxxx -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015 12 B :fxyy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015 13 B :fxzz -0.0115 -0.1425 0.4524 -0.0990 -1.1529 0.2925 -0.1096 14 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608 15 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608 16 B :g500 -0.0007 0.0056 0.0186 0.1528 0.0094 0.0519 -0.3805 17 F :px -0.9291 0.2663 0.1423 -0.2840 -0.0490 -0.3373 -0.3733 18 F :px 0.0066 0.0218 0.0170 -0.0194 0.1160 0.7258 0.3179 19 F :px -0.0047 -0.1087 -0.0672 0.0399 -0.5818 -3.3503 -1.4241 20 F :px 0.0052 0.1591 0.1055 -0.5620 0.6159 3.1192 1.1922 22 F :dxz 0.0036 0.0012 0.0050 -0.0042 0.0024 -0.0015 -0.0121 23 F :dxz 0.0161 -0.0046 0.0296 0.0113 -0.0501 -0.1365 -0.1381 24 F :fxxx -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046 25 F :fxyy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046 26 F :fxzz -0.0008 0.0007 0.0001 0.0015 0.0027 0.0140 0.0024 27 F :fxxx 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298 28 F :fxyy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298 29 F :fxzz -0.0032 0.0126 0.0039 -0.0126 0.0646 0.3556 0.1580 Orbital 8 9 10 11 1 B :px 0.0000 -0.0012 1.0880 -0.3541 2 B :px -0.0000 -0.1468 -2.1575 -0.0773 3 B :px 0.0000 1.5334 10.1155 -0.4682 4 B :px -0.0000 -0.0159 -1.2435 -0.1035 5 B :dxz 0.0000 -0.1516 0.1146 0.8308 6 B :dxz -0.0000 1.2321 -0.6713 -4.2671 7 B :dxz 0.0000 0.7272 0.0956 -0.2426 8 B :fxxx 0.0263 0.0145 -0.0732 -0.0088 9 B :fxyy -0.0790 0.0145 -0.0732 -0.0088 10 B :fxzz 0.0000 -0.0347 -0.0855 -0.0017 11 B :fxxx -0.2176 -0.3413 -1.4760 0.0602 12 B :fxyy 0.6527 -0.3413 -1.4760 0.0602 13 B :fxzz -0.0000 1.0959 -1.6001 -0.5063 14 B :g500 -0.0022 -0.0923 0.0533 0.3943 15 B :g500 0.0066 -0.0923 0.0533 0.3943 16 B :g500 0.0000 0.0010 0.0287 0.3298 17 F :px -0.0000 -0.2241 0.1061 0.5936 18 F :px -0.0000 0.7188 -0.2239 1.1884 19 F :px 0.0000 -3.0533 0.9282 -5.1858 20 F :px 0.0000 -1.0512 -0.1469 2.0946 21 F :dxz 0.0000 -0.0145 0.0032 -0.0010 22 F :dxz 0.0000 0.0036 -0.0067 -0.1131 23 F :dxz -0.0000 0.4465 -0.1668 -1.2112 24 F :fxxx -0.0002 0.0038 -0.0007 0.0282 25 F :fxyy 0.0005 0.0038 -0.0007 0.0282 26 F :fxzz -0.0000 0.0129 -0.0024 0.0258 27 F :fxxx -0.0003 0.2873 -0.0847 0.5835 28 F :fxyy 0.0008 0.2873 -0.0847 0.5835 29 F :fxzz -0.0000 0.2185 -0.0634 0.6164 30 F :g500 -0.0001 -0.0073 0.0037 0.0213 31 F :g500 0.0004 -0.0073 0.0037 0.0213 32 F :g500 -0.0000 -0.0061 0.0019 0.0180 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2291 -0.5551 -0.6371 0.1222 -1.2916 0.4676 -0.0182 2 B :py -0.0012 -0.2731 0.9417 -0.3093 -2.3395 1.0439 0.0274 3 B :py 0.0907 1.3692 -4.5667 1.4997 10.1929 -5.1063 -0.2080 4 B :py 0.0427 -0.9439 1.7687 -0.1720 -1.1774 -0.0192 -0.1380 5 B :dyz -0.0114 0.0158 0.0335 0.3061 0.0263 0.1244 -0.6931 6 B :dyz -0.0348 -0.0708 -0.2030 -1.8098 -0.2854 -0.8897 4.8223 7 B :dyz -0.0107 0.0210 0.1345 1.7192 -0.2055 -1.0630 -1.4800 8 B :fxxy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053 9 B :fyyy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053 10 B :fyzz -0.0055 -0.0075 0.0252 -0.0074 -0.0563 0.0209 -0.0064 11 B :fxxy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015 12 B :fyyy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015 13 B :fyzz -0.0115 -0.1425 0.4524 -0.0990 -1.1529 0.2925 -0.1096 14 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608 15 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608 16 B :g500 -0.0007 0.0056 0.0186 0.1528 0.0094 0.0519 -0.3805 17 F :py -0.9291 0.2663 0.1423 -0.2840 -0.0490 -0.3373 -0.3733 18 F :py 0.0066 0.0218 0.0170 -0.0194 0.1160 0.7258 0.3179 19 F :py -0.0047 -0.1087 -0.0672 0.0399 -0.5818 -3.3503 -1.4241 20 F :py 0.0052 0.1591 0.1055 -0.5620 0.6159 3.1192 1.1922 22 F :dyz 0.0036 0.0012 0.0050 -0.0042 0.0024 -0.0015 -0.0121 23 F :dyz 0.0161 -0.0046 0.0296 0.0113 -0.0501 -0.1365 -0.1381 24 F :fxxy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046 25 F :fyyy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046 26 F :fyzz -0.0008 0.0007 0.0001 0.0015 0.0027 0.0140 0.0024 27 F :fxxy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298 28 F :fyyy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298 29 F :fyzz -0.0032 0.0126 0.0039 -0.0126 0.0646 0.3556 0.1580 Orbital 8 9 10 11 1 B :py 0.0000 -0.0012 1.0880 -0.3541 2 B :py -0.0000 -0.1468 -2.1575 -0.0773 3 B :py 0.0000 1.5334 10.1155 -0.4682 4 B :py -0.0000 -0.0159 -1.2435 -0.1035 5 B :dyz 0.0000 -0.1516 0.1146 0.8308 6 B :dyz -0.0000 1.2321 -0.6713 -4.2671 7 B :dyz 0.0000 0.7272 0.0956 -0.2426 8 B :fxxy -0.0790 0.0145 -0.0732 -0.0088 9 B :fyyy 0.0263 0.0145 -0.0732 -0.0088 10 B :fyzz 0.0000 -0.0347 -0.0855 -0.0017 11 B :fxxy 0.6527 -0.3413 -1.4760 0.0602 12 B :fyyy -0.2176 -0.3413 -1.4760 0.0602 13 B :fyzz -0.0000 1.0959 -1.6001 -0.5063 14 B :g500 0.0066 -0.0923 0.0533 0.3943 15 B :g500 -0.0022 -0.0923 0.0533 0.3943 16 B :g500 0.0000 0.0010 0.0287 0.3298 17 F :py -0.0000 -0.2241 0.1061 0.5936 18 F :py 0.0000 0.7188 -0.2239 1.1884 19 F :py -0.0000 -3.0533 0.9282 -5.1858 20 F :py 0.0000 -1.0512 -0.1469 2.0946 21 F :dyz 0.0000 -0.0145 0.0032 -0.0010 22 F :dyz 0.0000 0.0036 -0.0067 -0.1131 23 F :dyz -0.0000 0.4465 -0.1668 -1.2112 24 F :fxxy 0.0005 0.0038 -0.0007 0.0282 25 F :fyyy -0.0002 0.0038 -0.0007 0.0282 26 F :fyzz 0.0000 0.0129 -0.0024 0.0258 27 F :fxxy 0.0008 0.2873 -0.0847 0.5835 28 F :fyyy -0.0003 0.2873 -0.0847 0.5835 29 F :fyzz 0.0000 0.2185 -0.0634 0.6164 30 F :g500 0.0004 -0.0073 0.0037 0.0213 31 F :g500 -0.0001 -0.0073 0.0037 0.0213 32 F :g500 -0.0000 -0.0061 0.0019 0.0180 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2632 -0.6674 -0.2517 0.1236 -1.6088 -0.0000 0.1051 2 B :dxy -1.5102 4.6333 1.7680 -0.8327 7.0357 0.0000 -0.4805 3 B :dxy 1.3257 -1.1177 -0.3524 -0.0383 -0.8537 -0.0000 -0.0098 4 B :fxyz -0.0024 -0.0293 0.1114 0.0611 -0.0313 -0.0000 -0.3938 5 B :fxyz 0.0256 0.3026 -0.9256 -0.7371 0.0372 0.0000 0.0203 6 B :g500 0.1263 -0.3526 -0.1319 0.0556 -0.7308 -0.2887 0.1415 7 B :g500 0.1263 -0.3526 -0.1319 0.0556 -0.7308 0.2887 0.1415 8 B :g500 0.1268 -0.3480 -0.1511 0.0631 -0.7368 0.0000 -0.5293 9 F :dxy 0.0016 0.0058 -0.0074 0.0027 0.0001 -0.0000 -0.0158 10 F :dxy 0.0044 0.0117 -0.0142 0.1165 -0.0057 0.0000 0.0242 11 F :dxy 0.0146 0.1002 -0.1401 1.2239 -0.0386 -0.0000 0.4866 12 F :fxyz -0.0000 -0.0030 0.0059 0.0011 -0.0009 0.0000 -0.0165 13 F :fxyz -0.0012 0.0036 -0.0294 -0.0006 0.0153 0.0000 0.2408 14 F :g500 0.0004 -0.0010 0.0016 -0.0255 0.0001 -0.0008 -0.0172 15 F :g500 0.0004 -0.0010 0.0016 -0.0255 0.0001 0.0008 -0.0172 16 F :g500 -0.0000 0.0005 0.0025 -0.0248 0.0009 -0.0000 -0.0065 Orbital 8 9 10 1 B :dxy -0.0070 0.3377 -0.0718 2 B :dxy 0.0793 5.2722 -1.6039 3 B :dxy 0.0145 -0.4989 0.0901 4 B :fxyz -1.0339 0.1136 0.3882 5 B :fxyz 0.6495 -0.0167 -0.1100 6 B :g500 -0.0572 -0.6768 0.1741 7 B :g500 -0.0572 -0.6768 0.1741 8 B :g500 0.3705 -0.5831 0.4581 9 F :dxy -0.0056 -0.0388 -0.1738 10 F :dxy -0.0331 -0.0107 -0.0144 11 F :dxy -0.2846 0.0630 0.3865 12 F :fxyz -0.0189 -0.0132 -0.0472 13 F :fxyz 0.1850 0.1831 0.6307 14 F :g500 -0.0021 -0.0256 -0.1106 15 F :g500 -0.0021 -0.0256 -0.1106 16 F :g500 -0.0162 -0.0200 -0.1069 Total CPU time used in SIRIUS : 2.59 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Wed Jan 22 12:52:25 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3747 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7100 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.5194262307226012 Iter. 1: Coupled cluster CC2 energy : -124.5192073001522886 Iter. 2: Coupled cluster CC2 energy : -124.5233651743178029 Iter. 3: Coupled cluster CC2 energy : -124.5247793601639756 Iter. 4: Coupled cluster CC2 energy : -124.5247031269650506 Iter. 5: Coupled cluster CC2 energy : -124.5247034683579841 Iter. 6: Coupled cluster CC2 energy : -124.5247159485636388 Iter. 7: Coupled cluster CC2 energy : -124.5247173127654747 Iter. 8: Coupled cluster CC2 energy : -124.5247170338352163 Iter. 9: Coupled cluster CC2 energy : -124.5247170411746254 CC2 energy converged to within 0.10D-07 is -124.524717041175 Final 2-norm of the CC vector function: 3.03910255D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1658973387 Total MP2 energy: -124.5194262307 Total CC2 energy: -124.5247170412 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3315693763 9.0224616894 2 0.3620542026 9.8519960111 3 0.4797974911 13.0559538731 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.193147664923970 @@ 1 2 -124.162662838598465 @@ 1 3 -124.044919550080579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1721 % Double Excitation Contribution : 2.8279 % ||T1||/||T2|| : 5.8619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.901706 | | 1 1 | 2 3 | 112 | | -0.343903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075618 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.036463 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.041653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2529 % Double Excitation Contribution : 2.7471 % ||T1||/||T2|| : 5.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.369257 | | 1 1 | 2 3 | 112 | | 0.902512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073978 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.059312 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.034589 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.034500 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.033754 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.033754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.033149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6648 % Double Excitation Contribution : 7.3352 % ||T1||/||T2|| : 3.5543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | -0.241613 | | 2 2 | 1 1 | 166 | | -0.581930 | | 2 2 | 2 1 | 167 | | -0.254174 | | 3 3 | 1 1 | 197 | | -0.581930 | | 3 3 | 2 1 | 198 | | -0.254174 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.065326 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.062559 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.109331 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.065326 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.062559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.192525 Printed all double excitations greater than 0.054167 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2954107858 8.0385363916 2 0.3311538937 9.0111558347 3 0.4153763998 11.3029668066 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.229306255394590 @@ 1 2 -124.193563147451329 @@ 1 3 -124.109340641376804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4098 % Double Excitation Contribution (+/-): 0.1431 % / 0.4471 % ||T1||/||T2|| : 12.9783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.928826 | | 1 1 | 3 3 | 113 | | 0.278608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.020778 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.018785 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.015752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5312 % Double Excitation Contribution (+/-): 0.0849 % / 0.3839 % ||T1||/||T2|| : 14.5708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.961033 | | 1 1 | 6 3 | 116 | | 0.210708 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025884 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015009 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.019036 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.014441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1739 % Double Excitation Contribution (+/-): 0.8804 % / 0.9457 % ||T1||/||T2|| : 7.3323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.611205 | | 2 2 | 2 1 | 167 | | 0.306442 | | 3 3 | 1 1 | 197 | | 0.611205 | | 3 3 | 2 1 | 198 | | 0.306442 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.046984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027026 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2379498567 6.4749449736 2 0.3901642159 10.6169083844 3 0.5414552217 14.7337460688 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.286767184464836 @@ 2 2 -124.134552825254445 @@ 2 3 -123.983261819524444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0680 % Double Excitation Contribution : 2.9320 % ||T1||/||T2|| : 5.7539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.910154 | | 2 1 | 2 3 | 64 | | 0.344414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.050870 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050727 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037750 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8146 % Double Excitation Contribution : 3.1854 % ||T1||/||T2|| : 5.5130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.358334 | | 2 1 | 2 3 | 64 | | 0.893474 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085009 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.068830 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.047740 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.040443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7948 % Double Excitation Contribution : 6.2052 % ||T1||/||T2|| : 3.8879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.820215 | | 1 2 | 2 1 | 95 | | -0.200671 | | 2 1 | 1 2 | 32 | | 0.390752 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.088223 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.055426 | | 1 1 2 1 | 32 20 1 3 | 125 130 | 21281 | 0.050397 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.072095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.193695 Printed all double excitations greater than 0.049821 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1287678069 3.5039502687 2 0.3774945397 10.2721489570 3 0.5224324639 14.2161104983 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.395949234227317 @@ 2 2 -124.147222501472683 @@ 2 3 -124.002284577299179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6946 % Double Excitation Contribution (+/-): 0.0669 % / 0.2384 % ||T1||/||T2|| : 18.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.846751 | | 2 1 | 2 3 | 64 | | 0.511025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.014763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3387 % Double Excitation Contribution (+/-): 0.1140 % / 0.5473 % ||T1||/||T2|| : 12.2560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.519266 | | 2 1 | 2 3 | 64 | | 0.828223 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031381 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.017744 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.017884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8466 % Double Excitation Contribution (+/-): 0.6749 % / 1.4785 % ||T1||/||T2|| : 6.7408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.856601 | | 2 1 | 2 2 | 33 | | -0.450086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.032414 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035930 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.034616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029349 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2379498567 6.4749449736 2 0.3901642159 10.6169083844 3 0.5414552217 14.7337460688 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.286767184464836 @@ 3 2 -124.134552825254417 @@ 3 3 -123.983261819524458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0680 % Double Excitation Contribution : 2.9320 % ||T1||/||T2|| : 5.7539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.910154 | | 3 1 | 2 3 | 64 | | 0.344414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.050870 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050727 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037750 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8146 % Double Excitation Contribution : 3.1854 % ||T1||/||T2|| : 5.5130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.358334 | | 3 1 | 2 3 | 64 | | 0.893474 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085009 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.068830 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.047740 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.040443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7948 % Double Excitation Contribution : 6.2052 % ||T1||/||T2|| : 3.8879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.820215 | | 1 3 | 2 1 | 111 | | -0.200671 | | 3 1 | 1 2 | 32 | | 0.390752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.088223 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.055426 | | 3 1 1 1 | 16 43 1 3 | 16 153 | 24944 | 0.050397 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.072095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.193695 Printed all double excitations greater than 0.049821 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1287678069 3.5039502687 2 0.3774945397 10.2721489570 3 0.5224324639 14.2161104983 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.395949234227302 @@ 3 2 -124.147222501472669 @@ 3 3 -124.002284577299179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6946 % Double Excitation Contribution (+/-): 0.0669 % / 0.2384 % ||T1||/||T2|| : 18.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.846751 | | 3 1 | 2 3 | 64 | | 0.511025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.014763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3387 % Double Excitation Contribution (+/-): 0.1140 % / 0.5473 % ||T1||/||T2|| : 12.2560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.519266 | | 3 1 | 2 3 | 64 | | 0.828223 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031381 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.017744 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.017884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8466 % Double Excitation Contribution (+/-): 0.6749 % / 1.4785 % ||T1||/||T2|| : 6.7408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.856601 | | 3 1 | 2 2 | 33 | | -0.450086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034616 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.035930 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.032414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029349 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4398083297 11.9677934382 2 0.4399599866 11.9719202328 3 0.5141165721 13.9898235712 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.084908711476402 @@ 4 2 -124.084757054559859 @@ 4 3 -124.010600469109093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7619 % Double Excitation Contribution : 6.2381 % ||T1||/||T2|| : 3.8769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.608616 | | 2 3 | 2 1 | 81 | | 0.295876 | | 3 2 | 1 1 | 49 | | -0.608616 | | 3 2 | 2 1 | 50 | | -0.295876 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.058968 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.058968 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.058968 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.058968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193661 Printed all double excitations greater than 0.049952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1872 % Double Excitation Contribution : 6.8128 % ||T1||/||T2|| : 3.6984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.606984 | | 2 3 | 2 1 | 81 | | 0.295723 | | 3 2 | 1 1 | 49 | | 0.606984 | | 3 2 | 2 1 | 50 | | 0.295723 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.067380 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.061167 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.061167 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.067380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193067 Printed all double excitations greater than 0.052203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4655 % Double Excitation Contribution : 4.5345 % ||T1||/||T2|| : 4.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.972821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.123290 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.046965 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.046965 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.075504 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.058412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042589 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4280013892 11.6465102432 2 0.4392074214 11.9514418913 3 0.5070689859 13.7980489963 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.096715652001265 @@ 4 2 -124.085509619786023 @@ 4 3 -124.017648055272417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0189 % Double Excitation Contribution (+/-): 0.5438 % / 1.4373 % ||T1||/||T2|| : 7.0340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.614301 | | 2 3 | 2 1 | 81 | | 0.302036 | | 3 2 | 1 1 | 49 | | 0.614301 | | 3 2 | 2 1 | 50 | | 0.302036 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.028229 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.028229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7623 % Double Excitation Contribution (+/-): 0.5782 % / 1.6596 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.621990 | | 2 3 | 2 1 | 81 | | -0.300923 | | 3 2 | 1 1 | 49 | | 0.621990 | | 3 2 | 2 1 | 50 | | 0.300923 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.033294 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.033294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4268 % Double Excitation Contribution (+/-): 0.0946 % / 0.4786 % ||T1||/||T2|| : 13.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.983856 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028412 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.015671 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.018183 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.016392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015142 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5247170411746254 Iter. 1: Coupled cluster CCSD energy : -124.5185461872574422 Iter. 2: Coupled cluster CCSD energy : -124.5269157612569018 Iter. 3: Coupled cluster CCSD energy : -124.5289140770658918 Iter. 4: Coupled cluster CCSD energy : -124.5283992770109620 Iter. 5: Coupled cluster CCSD energy : -124.5284551507005517 Iter. 6: Coupled cluster CCSD energy : -124.5284335882237343 Iter. 7: Coupled cluster CCSD energy : -124.5284312475316710 Iter. 8: Coupled cluster CCSD energy : -124.5284310483011154 Iter. 9: Coupled cluster CCSD energy : -124.5284312053107527 Iter. 10: Coupled cluster CCSD energy : -124.5284310279974136 Iter. 11: Coupled cluster CCSD energy : -124.5284310558029119 Iter. 12: Coupled cluster CCSD energy : -124.5284310491721982 CCSD energy converged to within 0.10D-07 is -124.528431049172 Final 2-norm of the CC vector function: 3.98021682D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1658973387 Total RSTAR energy: -124.5247170412 Total CCSD energy: -124.5284310492 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3347343555 9.1085851547 2 0.3615054982 9.8370650050 3 0.4886701566 13.2973913840 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.193696693711246 @@ 1 2 -124.166925550993582 @@ 1 3 -124.039760892543597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2705 % Double Excitation Contribution : 4.7295 % ||T1||/||T2|| : 4.4882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.901864 | | 1 1 | 2 3 | 112 | | -0.320720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.089540 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069999 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.060962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195213 Printed all double excitations greater than 0.043495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5114 % Double Excitation Contribution : 6.4886 % ||T1||/||T2|| : 3.7963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.339315 | | 1 1 | 2 3 | 112 | | 0.890553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095369 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.067523 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.054107 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.086538 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.086538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193403 Printed all double excitations greater than 0.050946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4746 % Double Excitation Contribution : 64.5254 % ||T1||/||T2|| : 0.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.140525 | | 1 1 | 3 3 | 113 | | 0.217155 | | 2 2 | 1 1 | 166 | | -0.329031 | | 2 2 | 2 1 | 167 | | -0.130254 | | 3 3 | 1 1 | 197 | | -0.329031 | | 3 3 | 2 1 | 198 | | -0.130254 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.369868 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.387842 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.369868 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.387842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.119121 Printed all double excitations greater than 0.160655 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3008752313 8.1872315177 2 0.3366253896 9.1600428119 3 0.4206108884 11.4454044882 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.227555817889680 @@ 1 2 -124.191805659547313 @@ 1 3 -124.107820160733368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0302 % Double Excitation Contribution (+/-): 0.1628 % / 0.8070 % ||T1||/||T2|| : 10.1054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.926440 | | 1 1 | 3 3 | 113 | | 0.275555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024561 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.026011 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.021237 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.022538 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.024542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1412 % Double Excitation Contribution (+/-): 0.0830 % / 0.7758 % ||T1||/||T2|| : 10.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.956553 | | 1 1 | 6 3 | 116 | | 0.211734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034911 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026359 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.019032 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.021107 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.021836 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019591 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.019021 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.019021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1360 % Double Excitation Contribution (+/-): 0.7362 % / 1.1278 % ||T1||/||T2|| : 7.2559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.606131 | | 2 2 | 2 1 | 167 | | 0.310120 | | 3 3 | 1 1 | 197 | | 0.606131 | | 3 3 | 2 1 | 198 | | 0.310120 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.033460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2385377100 6.4909412746 2 0.3911520838 10.6437896363 3 0.5494677025 14.9517767645 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.289893339200802 @@ 2 2 -124.137278965391928 @@ 2 3 -123.978963346641208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7851 % Double Excitation Contribution : 5.2149 % ||T1||/||T2|| : 4.2633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897256 | | 2 1 | 2 3 | 64 | | 0.346198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074058 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082680 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.051253 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.051253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2457 % Double Excitation Contribution : 6.7543 % ||T1||/||T2|| : 3.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.351935 | | 2 1 | 2 3 | 64 | | 0.873468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116034 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.128455 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.077690 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.055138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.193128 Printed all double excitations greater than 0.051978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4571 % Double Excitation Contribution : 15.5429 % ||T1||/||T2|| : 2.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.743312 | | 1 2 | 2 1 | 95 | | -0.195756 | | 2 1 | 1 2 | 32 | | 0.405554 | | 2 1 | 2 2 | 33 | | 0.194152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.221013 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.181993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.183801 Printed all double excitations greater than 0.078849 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1343339198 3.6554119052 2 0.3810071992 10.3677332841 3 0.5325119624 14.4903876063 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.394097129330859 @@ 2 2 -124.147423849977017 @@ 2 3 -123.995919086734773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4918 % Double Excitation Contribution (+/-): 0.0698 % / 0.4384 % ||T1||/||T2|| : 13.9913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.846128 | | 2 1 | 2 3 | 64 | | 0.510073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023769 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.016950 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8180 % Double Excitation Contribution (+/-): 0.1229 % / 1.0591 % ||T1||/||T2|| : 9.1433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.516866 | | 2 1 | 2 3 | 64 | | 0.826910 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.023725 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.047528 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023749 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.031462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7555 % Double Excitation Contribution (+/-): 0.5221 % / 1.7224 % ||T1||/||T2|| : 6.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.843912 | | 2 1 | 2 2 | 33 | | -0.456167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 44 1 1 | 5 44 | (-) 7057 | 0.006277 | | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.009042 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.013427 | | 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | -0.008849 | | 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.024043 | | 2 1 1 1 | 20 44 2 1 | 51 44 | (-) 7103 | -0.006797 | | 2 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | 0.010176 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.021165 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.024909 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | 0.011992 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.013770 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.013767 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.016988 | | 2 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | -0.010978 | | 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.012610 | | 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.008916 | | 2 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.011384 | | 2 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006841 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | 0.010001 | | 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.015237 | | 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.011210 | | 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.009050 | | 2 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | 0.007357 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | 0.011623 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.014131 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | 0.008279 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.009764 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.006964 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008844 | | 2 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | 0.006814 | | 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.016483 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.010731 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.009880 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.017361 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.014479 | | 2 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | -0.006224 | | 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.016434 | | 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.016791 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | -0.011462 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.012312 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.013169 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.013414 | | 2 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | 0.009297 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025947 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.013502 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.010756 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.008134 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.009664 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.020866 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.013475 | | 2 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.006710 | | 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.015496 | | 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.009031 | | 2 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011623 | | 2 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.007987 | | 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.011516 | | 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.012110 | | 2 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | -0.010407 | | 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.017287 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.007045 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.015100 | | 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.009718 | | 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.018279 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.010508 | | 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.017511 | | 1 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.007509 | | 1 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | 0.006088 | | 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.006333 | | 1 1 2 1 | 18 45 1 1 | 111 45 | (-) 7327 | 0.013590 | | 1 1 2 1 | 28 48 1 1 | 121 48 | (-) 7829 | 0.008442 | | 1 1 2 1 | 29 48 1 1 | 122 48 | (-) 7830 | 0.006140 | | 1 1 2 1 | 33 48 1 1 | 126 48 | (-) 7834 | 0.007177 | | 1 1 2 1 | 45 32 1 2 | 138 87 | (-) 14242 | 0.006873 | | 1 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.010464 | | 1 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | 0.008788 | | 1 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | 0.007791 | | 1 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | 0.008028 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.016326 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.006737 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (+) 7042 | 0.007574 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | -0.010025 | | 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | -0.006778 | | 4 1 3 1 | 12 43 1 1 | 160 43 | (-) 7048 | -0.007325 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.024777 | | 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | -0.014380 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | -0.011776 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.017065 | | 4 1 3 1 | 7 44 1 1 | 155 44 | (+) 7207 | -0.010090 | | 4 1 3 1 | 7 44 1 1 | 155 44 | (-) 7207 | 0.012415 | | 4 1 3 1 | 8 44 1 1 | 156 44 | (+) 7208 | -0.009684 | | 4 1 3 1 | 8 44 1 1 | 156 44 | (-) 7208 | 0.011723 | | 4 1 3 1 | 14 44 1 1 | 162 44 | (-) 7214 | -0.006765 | | 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.019506 | | 4 1 3 1 | 13 45 1 1 | 161 45 | (-) 7377 | 0.010586 | | 4 1 3 1 | 14 45 1 1 | 162 45 | (-) 7378 | 0.006647 | | 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.013105 | | 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016434 | | 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.011516 | | 4 3 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | 0.006647 | | 2 3 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.009297 | | 2 3 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.008028 | | 2 3 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.006224 | | 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009718 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.017070 | | 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | -0.012693 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.008730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.005993 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2385377100 6.4909412746 2 0.3911520838 10.6437896363 3 0.5494677025 14.9517767645 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.289893339200788 @@ 3 2 -124.137278965392042 @@ 3 3 -123.978963346641223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7851 % Double Excitation Contribution : 5.2149 % ||T1||/||T2|| : 4.2633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897256 | | 3 1 | 2 3 | 64 | | 0.346198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074058 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082680 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.051253 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.051253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2457 % Double Excitation Contribution : 6.7543 % ||T1||/||T2|| : 3.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.351935 | | 3 1 | 2 3 | 64 | | 0.873468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116034 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.128455 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.077690 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.055138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.193128 Printed all double excitations greater than 0.051978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4571 % Double Excitation Contribution : 15.5429 % ||T1||/||T2|| : 2.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.743312 | | 1 3 | 2 1 | 111 | | -0.195756 | | 3 1 | 1 2 | 32 | | 0.405554 | | 3 1 | 2 2 | 33 | | 0.194152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.221013 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.181993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.183801 Printed all double excitations greater than 0.078849 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1343339198 3.6554119052 2 0.3810071992 10.3677332841 3 0.5325119624 14.4903876063 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.394097129330845 @@ 3 2 -124.147423849977116 @@ 3 3 -123.995919086734773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4918 % Double Excitation Contribution (+/-): 0.0698 % / 0.4384 % ||T1||/||T2|| : 13.9913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.846128 | | 3 1 | 2 3 | 64 | | 0.510073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023769 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.016950 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8180 % Double Excitation Contribution (+/-): 0.1229 % / 1.0591 % ||T1||/||T2|| : 9.1433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.516866 | | 3 1 | 2 3 | 64 | | 0.826910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.023725 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.047528 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023749 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.031462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7555 % Double Excitation Contribution (+/-): 0.5221 % / 1.7224 % ||T1||/||T2|| : 6.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.843912 | | 3 1 | 2 2 | 33 | | -0.456167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 44 1 1 | 5 44 | (-) 7057 | 0.006277 | | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.009042 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.013427 | | 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | -0.008849 | | 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.024043 | | 3 1 1 1 | 20 44 2 1 | 51 44 | (-) 7103 | -0.006797 | | 3 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | 0.010176 | | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.024777 | | 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.014380 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.011776 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.017065 | | 3 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | -0.010090 | | 3 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.012415 | | 3 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.009684 | | 3 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.011723 | | 3 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006765 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | 0.010001 | | 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.014131 | | 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.009764 | | 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008844 | | 3 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | 0.006814 | | 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.015237 | | 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.011210 | | 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.009050 | | 3 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | 0.007357 | | 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.016483 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.010731 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.009880 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.017361 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.014479 | | 3 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | 0.006224 | | 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.016434 | | 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.016791 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | -0.011462 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.012312 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.013169 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.013414 | | 3 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | -0.009297 | | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025947 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.013502 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.010756 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.008134 | | 3 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.006873 | | 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.015496 | | 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.009031 | | 3 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011623 | | 3 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.007987 | | 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.011516 | | 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.012110 | | 3 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | -0.010407 | | 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.017287 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.007045 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.015100 | | 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.009718 | | 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.018279 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.010508 | | 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.017511 | | 4 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.007509 | | 4 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | 0.006088 | | 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.006333 | | 4 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.010464 | | 4 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | 0.008788 | | 4 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | 0.007791 | | 4 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | -0.008028 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (+) 7042 | 0.007574 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | -0.010025 | | 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | -0.006778 | | 1 1 3 1 | 51 43 1 1 | 160 43 | (-) 7048 | -0.007325 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.024909 | | 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | -0.013770 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.016988 | | 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | 0.012610 | | 1 1 3 1 | 47 44 1 1 | 156 44 | (-) 7208 | 0.011384 | | 1 1 3 1 | 53 44 1 1 | 162 44 | (-) 7214 | -0.006841 | | 1 1 3 1 | 2 45 1 1 | 111 45 | (-) 7327 | 0.013590 | | 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.019506 | | 1 1 3 1 | 52 45 1 1 | 161 45 | (-) 7377 | 0.010586 | | 1 1 3 1 | 53 45 1 1 | 162 45 | (-) 7378 | -0.006647 | | 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.013105 | | 1 1 3 1 | 12 48 1 1 | 121 48 | (-) 7829 | 0.008442 | | 1 1 3 1 | 13 48 1 1 | 122 48 | (-) 7830 | 0.006140 | | 1 1 3 1 | 17 48 1 1 | 126 48 | (-) 7834 | 0.007177 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.020866 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.013475 | | 1 1 3 1 | 29 32 1 2 | 138 87 | (-) 14242 | 0.006710 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.016326 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.006737 | | 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016434 | | 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.011516 | | 4 2 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | 0.006647 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.009664 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.017070 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | -0.012693 | | 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | -0.011623 | | 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | -0.008279 | | 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.006964 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.008730 | | 2 2 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.009297 | | 2 2 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.008028 | | 2 2 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.006224 | | 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009718 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.021165 | | 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | -0.011992 | | 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | 0.013767 | | 2 2 3 1 | 19 10 1 3 | 98 72 | (+) 45136 | 0.010978 | | 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | 0.008916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.005993 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4179857840 11.3739717625 2 0.4493945512 12.2286477954 3 0.4627120933 12.5910365504 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.110445265179990 @@ 4 2 -124.079036497942909 @@ 4 3 -124.065718955835408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3607 % Double Excitation Contribution : 58.6393 % ||T1||/||T2|| : 0.8398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.321090 | | 2 3 | 2 1 | 81 | | 0.164843 | | 3 2 | 1 1 | 49 | | 0.321090 | | 3 2 | 2 1 | 50 | | 0.164843 | | 4 1 | 1 3 | 33 | | -0.368990 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.547144 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.328585 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.328585 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.158399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.128625 Printed all double excitations greater than 0.153153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7049 % Double Excitation Contribution : 6.2951 % ||T1||/||T2|| : 3.8581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.604033 | | 2 3 | 2 1 | 81 | | 0.300050 | | 3 2 | 1 1 | 49 | | -0.604033 | | 3 2 | 2 1 | 50 | | -0.300050 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.017044 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.017044 | | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | -0.010953 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024890 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.013529 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.016814 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | -0.011290 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.010953 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.024890 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.013529 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.016814 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | -0.011290 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.024890 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.016814 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | 0.013529 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | 0.011290 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.010953 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.024890 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.016814 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.013529 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | -0.011290 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | -0.010953 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.016071 | | 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | -0.011012 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.028505 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.010316 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.022131 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016903 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.029252 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.011768 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.022160 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.029282 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.014211 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.011102 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.019358 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.011404 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | -0.011501 | | 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.010634 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.016071 | | 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | 0.011012 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.028505 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.010316 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.022131 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016903 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.029252 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.011768 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.022160 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.016903 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | 0.011102 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.017576 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.012623 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.028977 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.011641 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.046185 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.026089 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.032173 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.027862 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.020245 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.011278 | | 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | 0.011622 | | 3 1 2 1 | 26 47 1 2 | 74 102 | 38080 | 0.010346 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.016587 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.023576 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.016095 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015350 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.012351 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.011008 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.017576 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.012623 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.028977 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.011641 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.046185 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.025872 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027095 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.021338 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.017164 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.016903 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | -0.011102 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.046185 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.025872 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027095 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.021338 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.017164 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.023793 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.016095 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.012844 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.046185 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.026089 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.032173 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.027862 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.020245 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.011278 | | 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | -0.011622 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.029282 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.014211 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.011102 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.019358 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.011404 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | 0.011501 | | 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.010634 | | 3 2 2 2 | 23 1 1 1 | 71 166 | 45117 | -0.010346 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.016587 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.023793 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.016095 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.012844 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.023576 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.016095 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015350 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.012351 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.011008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.193603 Printed all double excitations greater than 0.010036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1895 % Double Excitation Contribution : 24.8105 % ||T1||/||T2|| : 1.7408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.488642 | | 2 3 | 2 1 | 81 | | 0.238477 | | 3 2 | 1 1 | 49 | | 0.488642 | | 3 2 | 2 1 | 50 | | 0.238477 | | 4 1 | 1 3 | 33 | | 0.373405 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.331786 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.193750 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.193750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.173424 Printed all double excitations greater than 0.099620 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4166997243 11.3389762992 2 0.4354858632 11.8501731420 3 0.4656477515 12.6709198714 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.111731324832704 @@ 4 2 -124.092945185956935 @@ 4 3 -124.062783297714802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.0133 % Double Excitation Contribution (+/-): 0.7348 % / 34.2519 % ||T1||/||T2|| : 1.3632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.502475 | | 2 3 | 2 1 | 81 | | -0.253368 | | 3 2 | 1 1 | 49 | | 0.502475 | | 3 2 | 2 1 | 50 | | 0.253368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.410680 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.254407 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.254407 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.131196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.161262 Printed all double excitations greater than 0.118299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0285 % Double Excitation Contribution (+/-): 0.4876 % / 1.4839 % ||T1||/||T2|| : 7.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.609270 | | 2 3 | 2 1 | 81 | | 0.306549 | | 3 2 | 1 1 | 49 | | 0.609270 | | 3 2 | 2 1 | 50 | | 0.306549 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.006072 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.006072 | | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.005833 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.007483 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.011747 | | 4 2 2 1 | 6 1 1 3 | 99 63 | (-) 10267 | 0.005759 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.006353 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005710 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.007929 | | 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | 0.005687 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.011548 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.006600 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007727 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.011548 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007727 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.006600 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.005833 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005710 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.007483 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.011747 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.007929 | | 3 1 1 2 | 1 22 3 1 | 63 115 | (-) 18759 | -0.005759 | | 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | -0.005687 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.006353 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008173 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.013650 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.014852 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.008091 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.015745 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.011376 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.008166 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.013546 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.014906 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.008693 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.005814 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.012340 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.011296 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.011856 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.015155 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.009697 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.007460 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.008675 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.009992 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.007232 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.005976 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.005930 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008173 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.013650 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.014852 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.008091 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.015745 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.011376 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.008166 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.013546 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.014906 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.008693 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.005814 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.012340 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.011296 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.005665 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.006311 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.008992 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.006560 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.011715 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.014861 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.005942 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.022402 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.012334 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016043 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.014248 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010250 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.005788 | | 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | 0.006014 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.006199 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.008673 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.011174 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.007208 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007616 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.006255 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006311 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.008992 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.006560 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.011715 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.014861 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.005942 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.017853 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.010521 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.012745 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010440 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008245 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.005665 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.017853 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.010521 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.008823 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.012745 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.007750 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010440 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.006856 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008245 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.009469 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.007173 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006153 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.022402 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.012334 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016043 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.014248 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.010250 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.005788 | | 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | 0.006014 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.011856 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.015155 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.009697 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.007460 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.008675 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.009992 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.007232 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.005976 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.005930 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.006199 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.008673 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.009469 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.007173 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006153 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.008823 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.011174 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.007208 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007616 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.006255 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.007750 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.006856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.005616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3967 % Double Excitation Contribution (+/-): 0.5171 % / 14.0863 % ||T1||/||T2|| : 2.4182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.576719 | | 2 3 | 2 1 | 81 | | -0.283471 | | 3 2 | 1 1 | 49 | | 0.576719 | | 3 2 | 2 1 | 50 | | 0.283471 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.254491 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.155443 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.155443 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.077962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.184821 Printed all double excitations greater than 0.076429 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5284310491721982 Iter. 1: Coupled cluster CC3 energy : -124.5420044177067211 Iter. 2: Coupled cluster CC3 energy : -124.5415427751655102 Iter. 3: Coupled cluster CC3 energy : -124.5420861147427729 Iter. 4: Coupled cluster CC3 energy : -124.5422690279959710 Iter. 5: Coupled cluster CC3 energy : -124.5422467983717780 Iter. 6: Coupled cluster CC3 energy : -124.5422447187439445 Iter. 7: Coupled cluster CC3 energy : -124.5422460888414378 Iter. 8: Coupled cluster CC3 energy : -124.5422455924782099 Iter. 9: Coupled cluster CC3 energy : -124.5422455656350991 Iter. 10: Coupled cluster CC3 energy : -124.5422455570358409 CC3 energy converged to within 0.10D-07 is -124.542245557036 Final 2-norm of the CC vector function: 9.01838978D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1658973387 Total RSTAR energy: -124.5284310492 Total CC3 energy: -124.5422455570 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.488670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3270495244 8.8994702633 2 0.3574446522 9.7265637658 3 0.4604502230 12.5294879274 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.215196032667492 @@ 1 2 -124.184800904800781 @@ 1 3 -124.081795334045410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0564 % Double Excitation Contribution : 5.9436 % ||T1||/||T2|| : 3.9780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.895932 | | 1 1 | 2 3 | 112 | | -0.322321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097593 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071000 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.066992 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056907 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0244 % Double Excitation Contribution : 7.9756 % ||T1||/||T2|| : 3.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.318796 | | 1 1 | 2 3 | 112 | | 0.889872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099527 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.069703 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.103953 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.103953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3745 % Double Excitation Contribution : 81.6255 % ||T1||/||T2|| : 0.4745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.100173 | | 1 1 | 2 3 | 112 | | 0.183089 | | 1 1 | 3 3 | 113 | | 0.201641 | | 2 2 | 1 1 | 166 | | -0.186486 | | 3 3 | 1 1 | 197 | | -0.186486 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.425146 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.433104 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.425146 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.433104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.085731 Printed all double excitations greater than 0.180694 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= 0.460450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327203 8.903635 2 0.357524 9.728729 3 0.460762 12.537984 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= 0.460762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327201 8.903600 2 0.357524 9.728710 3 0.460760 12.537910 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.081485843699681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0732 % Double Excitation Contribution : 5.9268 % ||T1||/||T2|| : 3.9840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.896003 | | 1 1 | 2 3 | 112 | | -0.322352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097471 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070993 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.066924 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056729 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0419 % Double Excitation Contribution : 7.9581 % ||T1||/||T2|| : 3.4009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.319098 | | 1 1 | 2 3 | 112 | | 0.889859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099457 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.069662 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.103786 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.103786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5123 % Double Excitation Contribution : 81.4877 % ||T1||/||T2|| : 0.4766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.099992 | | 1 1 | 2 3 | 112 | | 0.182878 | | 1 1 | 3 3 | 113 | | 0.202245 | | 2 2 | 1 1 | 166 | | -0.187809 | | 3 3 | 1 1 | 197 | | -0.187809 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.424678 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.432858 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.424678 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.432858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.086052 Printed all double excitations greater than 0.180541 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= 0.357524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327718 8.917674 2 0.357797 9.736152 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= 0.357797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327717 8.917646 2 0.357796 9.736137 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.184449105665692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1312 % Double Excitation Contribution : 5.8688 % ||T1||/||T2|| : 4.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.896222 | | 1 1 | 2 3 | 112 | | -0.322451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097136 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071004 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.066729 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056054 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194042 Printed all double excitations greater than 0.048451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1001 % Double Excitation Contribution : 7.8999 % ||T1||/||T2|| : 3.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.320078 | | 1 1 | 2 3 | 112 | | 0.889816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099272 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.069547 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.103226 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.103226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191938 Printed all double excitations greater than 0.056213 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327859 8.921492 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327858 8.921478 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.214387249929757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1469 % Double Excitation Contribution : 5.8531 % ||T1||/||T2|| : 4.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.896299 | | 1 1 | 2 3 | 112 | | -0.322441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097034 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071005 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.066667 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.055878 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.055878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194059 Printed all double excitations greater than 0.048386 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.420611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2948082905 8.0221416622 2 0.3338017481 9.0832076166 3 0.4175820393 11.3629853101 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.247437266493804 @@ 1 2 -124.208443808970756 @@ 1 3 -124.124663517753504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7445 % Double Excitation Contribution (+/-): 0.2274 % / 1.0280 % ||T1||/||T2|| : 8.8685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.925201 | | 1 1 | 3 3 | 113 | | 0.266907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026591 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027547 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.023020 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025215 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024713 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9690 % Double Excitation Contribution (+/-): 0.1133 % / 0.9176 % ||T1||/||T2|| : 9.7977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.952941 | | 1 1 | 6 3 | 116 | | 0.209202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036832 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026544 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.021383 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.022146 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.021147 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.021147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0968 % Double Excitation Contribution (+/-): 1.2932 % / 1.6100 % ||T1||/||T2|| : 5.7832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.601199 | | 2 2 | 2 1 | 167 | | 0.311760 | | 3 3 | 1 1 | 197 | | 0.601199 | | 3 3 | 2 1 | 198 | | 0.311760 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.051939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034077 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= 0.417582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294817 8.022369 2 0.333806 9.083327 3 0.417586 11.363094 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.124659520110683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7446 % Double Excitation Contribution (+/-): 0.2275 % / 1.0280 % ||T1||/||T2|| : 8.8687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.925204 | | 1 1 | 3 3 | 113 | | 0.266905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026590 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027547 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.023020 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025215 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024711 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9690 % Double Excitation Contribution (+/-): 0.1133 % / 0.9176 % ||T1||/||T2|| : 9.7977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.952946 | | 1 1 | 6 3 | 116 | | 0.209203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036833 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026545 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.021383 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.022146 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.021146 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.021146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0982 % Double Excitation Contribution (+/-): 1.2923 % / 1.6095 % ||T1||/||T2|| : 5.7846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.601206 | | 2 2 | 2 1 | 167 | | 0.311764 | | 3 3 | 1 1 | 197 | | 0.601206 | | 3 3 | 2 1 | 198 | | 0.311764 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.051907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.034069 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= 0.333806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295167 8.031911 2 0.334000 9.088602 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= 0.334000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295167 8.031897 2 0.334000 9.088595 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.208245823742843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7557 % Double Excitation Contribution (+/-): 0.2249 % / 1.0193 % ||T1||/||T2|| : 8.9089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.925297 | | 1 1 | 3 3 | 113 | | 0.267194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026493 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027514 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.023011 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025214 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024477 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9749 % Double Excitation Contribution (+/-): 0.1122 % / 0.9129 % ||T1||/||T2|| : 9.8262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.953130 | | 1 1 | 6 3 | 116 | | 0.209304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036766 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026549 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.021356 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.022135 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.021090 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.021090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295322 8.036111 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295321 8.036101 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.246924284392620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7607 % Double Excitation Contribution (+/-): 0.2238 % / 1.0155 % ||T1||/||T2|| : 8.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.925285 | | 1 1 | 3 3 | 113 | | 0.267366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026454 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027480 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.023002 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025204 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024379 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022265 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.549468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2358136032 6.4168145586 2 0.3864793352 10.5166376804 3 0.5372249648 14.6186349244 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.306431953836707 @@ 2 2 -124.155766221797066 @@ 2 3 -124.005020592233123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9802 % Double Excitation Contribution : 6.0198 % ||T1||/||T2|| : 3.9512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897754 | | 2 1 | 2 3 | 64 | | 0.334585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081979 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087860 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053192 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193887 Printed all double excitations greater than 0.049070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8305 % Double Excitation Contribution : 8.1695 % ||T1||/||T2|| : 3.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.337316 | | 2 1 | 2 3 | 64 | | 0.871548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.129143 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140953 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081632 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.058036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.191657 Printed all double excitations greater than 0.057165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.0292 % Double Excitation Contribution : 37.9708 % ||T1||/||T2|| : 1.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.461132 | | 2 1 | 1 2 | 32 | | 0.497993 | | 2 1 | 2 2 | 33 | | 0.249735 | | 2 1 | 3 3 | 65 | | 0.223181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.360286 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.140044 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.286241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8968 Printed all single excitations greater than 0.157517 Printed all double excitations greater than 0.123241 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= 0.537225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235850 6.417801 2 0.386521 10.517782 3 0.537326 14.621372 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= 0.537326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235850 6.417794 2 0.386521 10.517774 3 0.537325 14.621354 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.004920677905645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9841 % Double Excitation Contribution : 6.0159 % ||T1||/||T2|| : 3.9525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897746 | | 2 1 | 2 3 | 64 | | 0.334646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081923 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087839 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053185 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193891 Printed all double excitations greater than 0.049055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8367 % Double Excitation Contribution : 8.1633 % ||T1||/||T2|| : 3.3541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.337405 | | 2 1 | 2 3 | 64 | | 0.871545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.129062 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140927 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081626 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.058023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191663 Printed all double excitations greater than 0.057143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.1829 % Double Excitation Contribution : 37.8171 % ||T1||/||T2|| : 1.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.462297 | | 2 1 | 1 2 | 32 | | 0.498347 | | 2 1 | 2 2 | 33 | | 0.249864 | | 2 1 | 3 3 | 65 | | 0.222959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.359451 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139691 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.285617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8969 Printed all single excitations greater than 0.157712 Printed all double excitations greater than 0.122991 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= 0.386521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236270 6.429221 2 0.387010 10.531080 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= 0.387010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236268 6.429190 2 0.387009 10.531046 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.155236717223275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0332 % Double Excitation Contribution : 5.9668 % ||T1||/||T2|| : 3.9698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897691 | | 2 1 | 2 3 | 64 | | 0.335434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081456 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087600 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053056 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193941 Printed all double excitations greater than 0.048854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9283 % Double Excitation Contribution : 8.0717 % ||T1||/||T2|| : 3.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.338495 | | 2 1 | 2 3 | 64 | | 0.871592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.128219 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140238 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081442 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.057878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191759 Printed all double excitations greater than 0.056821 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236638 6.439242 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236637 6.439222 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.305608504882358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0758 % Double Excitation Contribution : 5.9242 % ||T1||/||T2|| : 3.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897674 | | 2 1 | 2 3 | 64 | | 0.336036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081056 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087393 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052949 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193985 Printed all double excitations greater than 0.048679 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.532512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1344166200 3.6576622914 2 0.3763085097 10.2398754392 3 0.5221492710 14.2084044272 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.407828937023638 @@ 2 2 -124.165937047327347 @@ 2 3 -124.020096286068792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3768 % Double Excitation Contribution (+/-): 0.0887 % / 0.5344 % ||T1||/||T2|| : 12.6281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.849387 | | 2 1 | 2 3 | 64 | | 0.504261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026522 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018350 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5280 % Double Excitation Contribution (+/-): 0.1777 % / 1.2942 % ||T1||/||T2|| : 8.1815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.508630 | | 2 1 | 2 3 | 64 | | 0.830793 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.032803 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051256 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.032717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8476 % Double Excitation Contribution (+/-): 1.7109 % / 5.4414 % ||T1||/||T2|| : 3.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.826284 | | 2 1 | 2 2 | 33 | | -0.451664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.070169 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.083796 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.097800 | | 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | -0.059241 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.054499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192715 Printed all double excitations greater than 0.053488 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= 0.522149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134430 3.658032 2 0.376330 10.240470 3 0.522241 14.210912 Converged root to diff. -0.000092 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.020004122533052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3770 % Double Excitation Contribution (+/-): 0.0887 % / 0.5343 % ||T1||/||T2|| : 12.6299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.849373 | | 2 1 | 2 3 | 64 | | 0.504284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026524 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018352 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5281 % Double Excitation Contribution (+/-): 0.1777 % / 1.2942 % ||T1||/||T2|| : 8.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.508666 | | 2 1 | 2 3 | 64 | | 0.830772 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.032804 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051256 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.032716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9557 % Double Excitation Contribution (+/-): 1.6833 % / 5.3609 % ||T1||/||T2|| : 3.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.826718 | | 2 1 | 2 2 | 33 | | -0.451910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.069115 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.082801 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.096362 | | 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | -0.058448 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.053672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192827 Printed all double excitations greater than 0.053082 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= 0.376330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134654 3.664124 2 0.376831 10.254084 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= 0.376831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134654 3.664111 2 0.376830 10.254059 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 -124.165415801746505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3833 % Double Excitation Contribution (+/-): 0.0877 % / 0.5291 % ||T1||/||T2|| : 12.6941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.849158 | | 2 1 | 2 3 | 64 | | 0.504671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026388 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018301 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.1737 % / 1.2776 % ||T1||/||T2|| : 8.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.509355 | | 2 1 | 2 3 | 64 | | 0.830442 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.032150 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051074 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.032675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134970 3.672718 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134970 3.672711 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 -124.407275903800056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3918 % Double Excitation Contribution (+/-): 0.0863 % / 0.5219 % ||T1||/||T2|| : 12.7835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.848872 | | 2 1 | 2 3 | 64 | | 0.505187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026207 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018232 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015598 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.549468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2358136032 6.4168145586 2 0.3864793352 10.5166376804 3 0.5372249648 14.6186349244 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.306431953836707 @@ 3 2 -124.155766221796796 @@ 3 3 -124.005020592233109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9802 % Double Excitation Contribution : 6.0198 % ||T1||/||T2|| : 3.9512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897754 | | 3 1 | 2 3 | 64 | | 0.334585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081979 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087860 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053192 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193887 Printed all double excitations greater than 0.049070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8305 % Double Excitation Contribution : 8.1695 % ||T1||/||T2|| : 3.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.337316 | | 3 1 | 2 3 | 64 | | 0.871548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.129143 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140953 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081632 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.058036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.191657 Printed all double excitations greater than 0.057165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.0292 % Double Excitation Contribution : 37.9708 % ||T1||/||T2|| : 1.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.461132 | | 3 1 | 1 2 | 32 | | 0.497993 | | 3 1 | 2 2 | 33 | | 0.249735 | | 3 1 | 3 3 | 65 | | 0.223181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.360286 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.140044 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.286241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8968 Printed all single excitations greater than 0.157517 Printed all double excitations greater than 0.123241 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= 0.537225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235850 6.417801 2 0.386521 10.517782 3 0.537326 14.621372 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= 0.537326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235850 6.417794 2 0.386521 10.517774 3 0.537325 14.621354 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.004920677905631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9841 % Double Excitation Contribution : 6.0159 % ||T1||/||T2|| : 3.9525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897746 | | 3 1 | 2 3 | 64 | | 0.334646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081923 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087839 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053185 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193891 Printed all double excitations greater than 0.049055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8367 % Double Excitation Contribution : 8.1633 % ||T1||/||T2|| : 3.3541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.337405 | | 3 1 | 2 3 | 64 | | 0.871545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.129062 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140927 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081626 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.058023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191663 Printed all double excitations greater than 0.057143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.1829 % Double Excitation Contribution : 37.8171 % ||T1||/||T2|| : 1.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.462297 | | 3 1 | 1 2 | 32 | | 0.498347 | | 3 1 | 2 2 | 33 | | 0.249864 | | 3 1 | 3 3 | 65 | | 0.222959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.359451 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139691 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.285617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8969 Printed all single excitations greater than 0.157712 Printed all double excitations greater than 0.122991 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= 0.386521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236270 6.429221 2 0.387010 10.531080 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= 0.387010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236268 6.429190 2 0.387009 10.531046 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.155236717223005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0332 % Double Excitation Contribution : 5.9668 % ||T1||/||T2|| : 3.9698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897691 | | 3 1 | 2 3 | 64 | | 0.335434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081456 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087600 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053056 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193941 Printed all double excitations greater than 0.048854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9283 % Double Excitation Contribution : 8.0717 % ||T1||/||T2|| : 3.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.338495 | | 3 1 | 2 3 | 64 | | 0.871592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.128219 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140238 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081442 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.057878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191759 Printed all double excitations greater than 0.056821 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236638 6.439242 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236637 6.439222 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.305608504882358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0758 % Double Excitation Contribution : 5.9242 % ||T1||/||T2|| : 3.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897674 | | 3 1 | 2 3 | 64 | | 0.336036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081056 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087393 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052949 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193985 Printed all double excitations greater than 0.048679 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.532512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1344166200 3.6576622914 2 0.3763085097 10.2398754392 3 0.5221492710 14.2084044272 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.407828937023623 @@ 3 2 -124.165937047327091 @@ 3 3 -124.020096286068778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3768 % Double Excitation Contribution (+/-): 0.0887 % / 0.5344 % ||T1||/||T2|| : 12.6281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.849387 | | 3 1 | 2 3 | 64 | | 0.504261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026522 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018350 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5280 % Double Excitation Contribution (+/-): 0.1777 % / 1.2942 % ||T1||/||T2|| : 8.1815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.508630 | | 3 1 | 2 3 | 64 | | 0.830793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.032803 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051256 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.032717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8476 % Double Excitation Contribution (+/-): 1.7109 % / 5.4414 % ||T1||/||T2|| : 3.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.826284 | | 3 1 | 2 2 | 33 | | -0.451664 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.083796 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.070169 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.097800 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | -0.059241 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.054499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192715 Printed all double excitations greater than 0.053488 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= 0.522149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134430 3.658032 2 0.376330 10.240470 3 0.522241 14.210912 Converged root to diff. -0.000092 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.020004122533038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3770 % Double Excitation Contribution (+/-): 0.0887 % / 0.5343 % ||T1||/||T2|| : 12.6299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.849373 | | 3 1 | 2 3 | 64 | | 0.504284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026524 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018352 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5281 % Double Excitation Contribution (+/-): 0.1777 % / 1.2942 % ||T1||/||T2|| : 8.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.508666 | | 3 1 | 2 3 | 64 | | 0.830772 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.032804 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051256 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.032716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9557 % Double Excitation Contribution (+/-): 1.6833 % / 5.3609 % ||T1||/||T2|| : 3.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.826718 | | 3 1 | 2 2 | 33 | | -0.451910 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.082801 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.069115 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.096362 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | -0.058448 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.053672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192827 Printed all double excitations greater than 0.053082 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= 0.376330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134654 3.664124 2 0.376831 10.254084 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= 0.376831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134654 3.664111 2 0.376830 10.254059 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 -124.165415801746263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3833 % Double Excitation Contribution (+/-): 0.0877 % / 0.5291 % ||T1||/||T2|| : 12.6941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.849158 | | 3 1 | 2 3 | 64 | | 0.504671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026388 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018301 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.1737 % / 1.2776 % ||T1||/||T2|| : 8.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.509355 | | 3 1 | 2 3 | 64 | | 0.830442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.032150 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051074 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.032675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134970 3.672718 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134970 3.672711 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 -124.407275903800056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3918 % Double Excitation Contribution (+/-): 0.0863 % / 0.5219 % ||T1||/||T2|| : 12.7835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.848872 | | 3 1 | 2 3 | 64 | | 0.505187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026207 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018232 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015598 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.462712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3945024429 10.7349575458 2 0.4427981155 12.0491496496 3 0.4513780140 12.2826205640 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.147743114124083 @@ 4 2 -124.099447441488479 @@ 4 3 -124.090867542995952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.0865 % Double Excitation Contribution : 74.9135 % ||T1||/||T2|| : 0.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.221154 | | 2 3 | 2 1 | 81 | | 0.115965 | | 3 2 | 1 1 | 49 | | 0.221154 | | 3 2 | 2 1 | 50 | | 0.115965 | | 4 1 | 1 3 | 33 | | -0.335119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.628668 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.371330 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.371330 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.176889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.100173 Printed all double excitations greater than 0.173105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1157 % Double Excitation Contribution : 9.8843 % ||T1||/||T2|| : 3.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.589543 | | 2 3 | 2 1 | 81 | | 0.299963 | | 3 2 | 1 1 | 49 | | -0.589543 | | 3 2 | 2 1 | 50 | | -0.299963 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.066043 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.066043 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.066043 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.066043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.189859 Printed all double excitations greater than 0.062879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3662 % Double Excitation Contribution : 19.6338 % ||T1||/||T2|| : 2.0232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.539584 | | 2 3 | 2 1 | 81 | | 0.272965 | | 3 2 | 1 1 | 49 | | 0.539584 | | 3 2 | 2 1 | 50 | | 0.272965 | | 4 1 | 1 3 | 33 | | 0.224210 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.244697 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.139112 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.139112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.179294 Printed all double excitations greater than 0.088620 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= 0.451378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394614 10.737992 2 0.442833 12.050109 3 0.451422 12.283811 Converged root to diff. -0.000044 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.090823793174138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1278 % Double Excitation Contribution : 74.8722 % ||T1||/||T2|| : 0.5793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.221438 | | 2 3 | 2 1 | 81 | | 0.116116 | | 3 2 | 1 1 | 49 | | 0.221438 | | 3 2 | 2 1 | 50 | | 0.116116 | | 4 1 | 1 3 | 33 | | -0.335242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.628443 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.371259 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.371259 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.176873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.100255 Printed all double excitations greater than 0.173057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1358 % Double Excitation Contribution : 9.8642 % ||T1||/||T2|| : 3.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.589617 | | 2 3 | 2 1 | 81 | | 0.299982 | | 3 2 | 1 1 | 49 | | -0.589617 | | 3 2 | 2 1 | 50 | | -0.299982 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.065917 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065917 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.065917 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.065917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.189880 Printed all double excitations greater than 0.062815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3639 % Double Excitation Contribution : 19.6361 % ||T1||/||T2|| : 2.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.539533 | | 2 3 | 2 1 | 81 | | 0.272929 | | 3 2 | 1 1 | 49 | | 0.539533 | | 3 2 | 2 1 | 50 | | 0.272929 | | 4 1 | 1 3 | 33 | | 0.224491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.244939 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.139286 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.139286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.179292 Printed all double excitations greater than 0.088625 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= 0.442833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394698 10.740276 2 0.442861 12.050852 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.099384868909482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1515 % Double Excitation Contribution : 74.8485 % ||T1||/||T2|| : 0.5797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.221530 | | 2 3 | 2 1 | 81 | | 0.116160 | | 3 2 | 1 1 | 49 | | 0.221530 | | 3 2 | 2 1 | 50 | | 0.116160 | | 4 1 | 1 3 | 33 | | -0.335432 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.628323 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.371225 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.371225 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.176877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.100303 Printed all double excitations greater than 0.173030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1525 % Double Excitation Contribution : 9.8475 % ||T1||/||T2|| : 3.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.589680 | | 2 3 | 2 1 | 81 | | 0.299993 | | 3 2 | 1 1 | 49 | | -0.589680 | | 3 2 | 2 1 | 50 | | -0.299993 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.065823 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065823 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.065823 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.065823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.189897 Printed all double excitations greater than 0.062761 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395159 10.752813 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.395159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395154 10.752699 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.147091142682015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3635 % Double Excitation Contribution : 74.6365 % ||T1||/||T2|| : 0.5829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.222783 | | 2 3 | 2 1 | 81 | | 0.116810 | | 3 2 | 1 1 | 49 | | 0.222783 | | 3 2 | 2 1 | 50 | | 0.116810 | | 4 1 | 1 3 | 33 | | -0.336408 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.627230 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.370807 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.370807 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.176799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.100724 Printed all double excitations greater than 0.172785 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.465648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3865197282 10.5177368298 2 0.4306974240 11.7198730837 3 0.4503051210 12.2534256593 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.155725828798182 @@ 4 2 -124.111548132999943 @@ 4 3 -124.091940436034605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.0504 % Double Excitation Contribution (+/-): 1.4848 % / 65.4648 % ||T1||/||T2|| : 0.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.357119 | | 2 3 | 2 1 | 81 | | -0.183350 | | 3 2 | 1 1 | 49 | | 0.357119 | | 3 2 | 2 1 | 50 | | 0.183350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.573987 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.352072 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.352072 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.183212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.114979 Printed all double excitations greater than 0.163646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8745 % Double Excitation Contribution (+/-): 0.7506 % / 2.3749 % ||T1||/||T2|| : 5.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.602776 | | 2 3 | 2 1 | 81 | | 0.308822 | | 3 2 | 1 1 | 49 | | 0.602776 | | 3 2 | 2 1 | 50 | | 0.308822 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.008117 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.009277 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014661 | | 4 2 2 1 | 6 1 1 3 | 99 63 | (-) 10267 | 0.007274 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007330 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007574 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009809 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.014640 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007666 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009655 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.014640 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009655 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007666 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.008117 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007574 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.009277 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014661 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009809 | | 3 1 1 2 | 1 22 3 1 | 63 115 | (-) 18759 | -0.007274 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007330 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008961 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.018923 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.022328 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011083 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007413 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.020067 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.015281 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010686 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.016739 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.018863 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010881 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007387 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.014573 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013397 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016323 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021876 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.012402 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.010131 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010855 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012802 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008743 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007358 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008107 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008961 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.018923 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.022328 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011083 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.007413 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.020067 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.015281 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010686 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.016739 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.018863 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010881 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007387 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.014573 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013397 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007238 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.008538 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.011404 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.008199 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.013956 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.017257 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032689 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.018183 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.019621 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.016454 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.011245 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.007617 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.010292 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016927 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010812 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009612 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007446 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.008538 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.011404 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.008199 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.013956 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.017257 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.027593 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.016263 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016087 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.012316 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.009193 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007238 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.027593 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.016263 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012039 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016087 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009266 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.012316 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008114 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.009193 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.015007 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010954 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007934 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032689 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.018183 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.019621 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.016454 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.011245 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016323 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021876 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.012402 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.010131 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010855 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012802 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008743 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007358 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008107 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.007617 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.010292 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.015007 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010954 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007934 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012039 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016927 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010812 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009612 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007446 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009266 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.007072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9757 % Double Excitation Contribution (+/-): 0.7849 % / 6.2394 % ||T1||/||T2|| : 3.6382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.598845 | | 2 3 | 2 1 | 81 | | -0.303078 | | 3 2 | 1 1 | 49 | | 0.598845 | | 3 2 | 2 1 | 50 | | 0.303078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.133440 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.080388 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.080388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192848 Printed all double excitations greater than 0.053007 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= 0.450305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386711 10.522934 2 0.430730 11.720749 3 0.450370 12.255197 Converged root to diff. -0.000065 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.091875336033070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1849 % Double Excitation Contribution (+/-): 1.4797 % / 65.3354 % ||T1||/||T2|| : 0.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.357841 | | 2 3 | 2 1 | 81 | | -0.183725 | | 3 2 | 1 1 | 49 | | 0.357841 | | 3 2 | 2 1 | 50 | | 0.183725 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.573391 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.351759 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.351759 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.183037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.115213 Printed all double excitations greater than 0.163481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8832 % Double Excitation Contribution (+/-): 0.7489 % / 2.3679 % ||T1||/||T2|| : 5.5753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.602816 | | 2 3 | 2 1 | 81 | | 0.308820 | | 3 2 | 1 1 | 49 | | 0.602816 | | 3 2 | 2 1 | 50 | | 0.308820 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.008105 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.009263 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014640 | | 4 2 2 1 | 6 1 1 3 | 99 63 | (-) 10267 | 0.007265 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007324 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007565 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009795 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.014621 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007661 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009644 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.014621 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009644 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007661 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.008105 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007565 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.009263 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014640 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009795 | | 3 1 1 2 | 1 22 3 1 | 63 115 | (-) 18759 | -0.007265 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007324 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008957 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.018900 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.022290 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011066 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007402 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.020033 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.015256 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010670 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.016722 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.018843 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010865 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007378 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.014559 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013386 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016304 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021843 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.012381 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.010115 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010844 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012788 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008733 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007351 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008097 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008957 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.018900 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.022290 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011066 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.007402 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.020033 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.015256 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010670 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.016722 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.018843 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010865 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007378 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.014559 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013386 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007226 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.008520 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.011386 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.008187 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.013943 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.017243 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032601 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.018135 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.019597 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.016442 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.011241 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.007608 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.010283 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016880 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010786 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009600 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007439 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.008520 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.011386 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.008187 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.013943 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.017243 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.027502 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.016213 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016062 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.012303 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.009189 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007226 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.027502 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.016213 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012013 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016062 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009257 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.012303 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008107 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.009189 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.014959 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010925 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007921 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032601 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.018135 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.019597 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.016442 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.011241 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016304 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021843 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.012381 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.010115 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010844 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012788 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008733 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007351 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008097 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.007608 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.010283 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.014959 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010925 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007921 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012013 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016880 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010786 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009600 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007439 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009257 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.007062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9687 % Double Excitation Contribution (+/-): 0.7830 % / 6.2484 % ||T1||/||T2|| : 3.6362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.598826 | | 2 3 | 2 1 | 81 | | -0.303063 | | 3 2 | 1 1 | 49 | | 0.598826 | | 3 2 | 2 1 | 50 | | 0.303063 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.133800 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.080608 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.080608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192841 Printed all double excitations greater than 0.053033 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= 0.430730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386950 10.529452 2 0.430774 11.721965 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.111471254108523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3529 % Double Excitation Contribution (+/-): 1.4716 % / 65.1755 % ||T1||/||T2|| : 0.7074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.358748 | | 2 3 | 2 1 | 81 | | -0.184188 | | 3 2 | 1 1 | 49 | | 0.358748 | | 3 2 | 2 1 | 50 | | 0.184188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.572650 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.351377 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.351377 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.182871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.115504 Printed all double excitations greater than 0.163275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8949 % Double Excitation Contribution (+/-): 0.7465 % / 2.3586 % ||T1||/||T2|| : 5.5861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.602872 | | 2 3 | 2 1 | 81 | | 0.308816 | | 3 2 | 1 1 | 49 | | 0.602872 | | 3 2 | 2 1 | 50 | | 0.308816 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.008085 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.009248 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014615 | | 4 2 2 1 | 6 1 1 3 | 99 63 | (-) 10267 | 0.007254 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007317 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007549 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009780 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.014596 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007654 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009629 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.014596 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009629 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007654 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.008085 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007549 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.009248 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014615 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009780 | | 3 1 1 2 | 1 22 3 1 | 63 115 | (-) 18759 | -0.007254 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007317 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008953 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.018853 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.022225 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011039 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007382 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.019992 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.015219 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010648 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.016697 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.018814 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010848 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007365 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.014543 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013371 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016267 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021787 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.012357 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.010092 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010828 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012769 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008723 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007341 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008081 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008953 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.018853 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.022225 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011039 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.007382 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.019992 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.015219 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010648 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.016697 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.018814 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010848 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007365 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.014543 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013371 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007211 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.008499 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.011364 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.008173 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.013927 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.017227 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032488 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.018075 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.019565 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.016426 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.011234 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.007599 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.010272 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016820 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010751 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009583 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007431 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.008499 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.011364 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.008173 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.013927 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.017227 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.027389 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.016151 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016032 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.012289 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.009182 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007211 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.027389 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.016151 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011983 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016032 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009246 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.012289 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008100 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.009182 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.014900 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010889 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007906 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032488 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.018075 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.019565 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.016426 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.011234 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016267 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021787 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.012357 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.010092 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010828 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012769 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008723 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007341 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008081 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.007599 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.010272 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.014900 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010889 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007906 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011983 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016820 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010751 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009583 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007431 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009246 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.007049 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387475 10.543744 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387472 10.543648 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.154773605826023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7262 % Double Excitation Contribution (+/-): 1.4562 % / 64.8176 % ||T1||/||T2|| : 0.7134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.360749 | | 2 3 | 2 1 | 81 | | -0.185214 | | 3 2 | 1 1 | 49 | | 0.360749 | | 3 2 | 2 1 | 50 | | 0.185214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.570991 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.350509 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.350509 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.182448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.116148 Printed all double excitations greater than 0.162817 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1658973387 Total MP2 energy: -124.5194262307 Total CC2 energy: -124.5247170412 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3315694 | 9.02246 | 72771.066 | 97.17 | | ^1A1 | 2 | 0.3620542 | 9.85200 | 79461.712 | 97.25 | | ^1A1 | 3 | 0.4797975 | 13.05595 | 105303.377 | 92.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2954108 | 8.03854 | 64835.173 | 99.41 | | ^3A1 | 2 | 0.3311539 | 9.01116 | 72679.878 | 99.53 | | ^3A1 | 3 | 0.4153764 | 11.30297 | 91164.581 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2379499 | 6.47494 | 52223.957 | 97.07 | | ^1B1 | 2 | 0.3901642 | 10.61691 | 85631.147 | 96.81 | | ^1B1 | 3 | 0.5414552 | 14.73375 | 118835.684 | 93.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1287678 | 3.50395 | 28261.267 | 99.69 | | ^3B1 | 2 | 0.3774945 | 10.27215 | 82850.474 | 99.34 | | ^3B1 | 3 | 0.5224325 | 14.21611 | 114660.671 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2379499 | 6.47494 | 52223.957 | 97.07 | | ^1B2 | 2 | 0.3901642 | 10.61691 | 85631.147 | 96.81 | | ^1B2 | 3 | 0.5414552 | 14.73375 | 118835.684 | 93.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1287678 | 3.50395 | 28261.267 | 99.69 | | ^3B2 | 2 | 0.3774945 | 10.27215 | 82850.474 | 99.34 | | ^3B2 | 3 | 0.5224325 | 14.21611 | 114660.671 | 97.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4398083 | 11.96779 | 96526.770 | 93.76 | | ^1A2 | 2 | 0.4399600 | 11.97192 | 96560.055 | 93.19 | | ^1A2 | 3 | 0.5141166 | 13.98982 | 112835.544 | 95.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4280014 | 11.64651 | 93935.446 | 98.02 | | ^3A2 | 2 | 0.4392074 | 11.95144 | 96394.886 | 97.76 | | ^3A2 | 3 | 0.5070690 | 13.79805 | 111288.778 | 99.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1931476649 2 ^1A1 -124.1626628386 3 ^1A1 -124.0449195501 1 ^3A1 -124.2293062554 2 ^3A1 -124.1935631475 3 ^3A1 -124.1093406414 1 ^1B1 -124.2867671845 2 ^1B1 -124.1345528253 3 ^1B1 -123.9832618195 1 ^3B1 -124.3959492342 2 ^3B1 -124.1472225015 3 ^3B1 -124.0022845773 1 ^1B2 -124.2867671845 2 ^1B2 -124.1345528253 3 ^1B2 -123.9832618195 1 ^3B2 -124.3959492342 2 ^3B2 -124.1472225015 3 ^3B2 -124.0022845773 1 ^1A2 -124.0849087115 2 ^1A2 -124.0847570546 3 ^1A2 -124.0106004691 1 ^3A2 -124.0967156520 2 ^3A2 -124.0855096198 3 ^3A2 -124.0176480553 Total SCF energy: -124.1658973387 Total RSTAR energy: -124.5247170412 Total CCSD energy: -124.5284310492 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3347344 | 9.10859 | 73465.699 | 95.27 | | ^1A1 | 2 | 0.3615055 | 9.83707 | 79341.285 | 93.51 | | ^1A1 | 3 | 0.4886702 | 13.29739 | 107250.701 | 35.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3008752 | 8.18723 | 66034.480 | 99.03 | | ^3A1 | 2 | 0.3366254 | 9.16004 | 73880.733 | 99.14 | | ^3A1 | 3 | 0.4206109 | 11.44540 | 92313.419 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2385377 | 6.49094 | 52352.975 | 94.79 | | ^1B1 | 2 | 0.3911521 | 10.64379 | 85847.959 | 93.25 | | ^1B1 | 3 | 0.5494677 | 14.95178 | 120594.220 | 84.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1343339 | 3.65541 | 29482.887 | 99.49 | | ^3B1 | 2 | 0.3810072 | 10.36773 | 83621.414 | 98.82 | | ^3B1 | 3 | 0.5325120 | 14.49039 | 116872.866 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2385377 | 6.49094 | 52352.975 | 94.79 | | ^1B2 | 2 | 0.3911521 | 10.64379 | 85847.959 | 93.25 | | ^1B2 | 3 | 0.5494677 | 14.95178 | 120594.220 | 84.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1343339 | 3.65541 | 29482.887 | 99.49 | | ^3B2 | 2 | 0.3810072 | 10.36773 | 83621.414 | 98.82 | | ^3B2 | 3 | 0.5325120 | 14.49039 | 116872.866 | 97.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4179858 | 11.37397 | 91737.275 | 41.36 | | ^1A2 | 2 | 0.4493946 | 12.22865 | 98630.703 | 93.70 | | ^1A2 | 3 | 0.4627121 | 12.59104 | 101553.565 | 75.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4166997 | 11.33898 | 91455.018 | 65.01 | | ^3A2 | 2 | 0.4354859 | 11.85017 | 95578.098 | 98.03 | | ^3A2 | 3 | 0.4656478 | 12.67092 | 102197.868 | 85.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1936966937 2 ^1A1 -124.1669255510 3 ^1A1 -124.0397608925 1 ^3A1 -124.2275558179 2 ^3A1 -124.1918056595 3 ^3A1 -124.1078201607 1 ^1B1 -124.2898933392 2 ^1B1 -124.1372789654 3 ^1B1 -123.9789633466 1 ^3B1 -124.3940971293 2 ^3B1 -124.1474238500 3 ^3B1 -123.9959190867 1 ^1B2 -124.2898933392 2 ^1B2 -124.1372789654 3 ^1B2 -123.9789633466 1 ^3B2 -124.3940971293 2 ^3B2 -124.1474238500 3 ^3B2 -123.9959190867 1 ^1A2 -124.1104452652 2 ^1A2 -124.0790364979 3 ^1A2 -124.0657189558 1 ^3A2 -124.1117313248 2 ^3A2 -124.0929451860 3 ^3A2 -124.0627832977 Total SCF energy: -124.1658973387 Total RSTAR energy: -124.5284310492 Total CC3 energy: -124.5422455570 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3278583 | 8.92148 | 71956.580 | 94.15 | | ^1A1 | 2 | 0.3577965 | 9.73614 | 78527.244 | 92.10 | | ^1A1 | 3 | 0.4607597 | 12.53791 | 101125.067 | 18.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2953213 | 8.03610 | 64815.527 | 98.76 | | ^3A1 | 2 | 0.3339997 | 9.08860 | 73304.468 | 98.97 | | ^3A1 | 3 | 0.4175860 | 11.36309 | 91649.541 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2366371 | 6.43922 | 51935.829 | 94.08 | | ^1B1 | 2 | 0.3870088 | 10.53105 | 84938.622 | 91.93 | | ^1B1 | 3 | 0.5373249 | 14.62135 | 117929.179 | 62.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1349697 | 3.67271 | 29622.415 | 99.39 | | ^3B1 | 2 | 0.3768298 | 10.25406 | 82704.571 | 98.55 | | ^3B1 | 3 | 0.5222414 | 14.21091 | 114618.745 | 92.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2366371 | 6.43922 | 51935.829 | 94.08 | | ^1B2 | 2 | 0.3870088 | 10.53105 | 84938.622 | 91.93 | | ^1B2 | 3 | 0.5373249 | 14.62135 | 117929.179 | 62.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1349697 | 3.67271 | 29622.415 | 99.39 | | ^3B2 | 2 | 0.3768298 | 10.25406 | 82704.571 | 98.55 | | ^3B2 | 3 | 0.5222414 | 14.21091 | 114618.745 | 92.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3951544 | 10.75270 | 86726.369 | 25.36 | | ^1A2 | 2 | 0.4428607 | 12.05085 | 97196.685 | 90.15 | | ^1A2 | 3 | 0.4514218 | 12.28381 | 99075.624 | 80.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3874720 | 10.54365 | 85040.263 | 33.73 | | ^3A2 | 2 | 0.4307743 | 11.72197 | 94544.030 | 96.89 | | ^3A2 | 3 | 0.4503702 | 12.25520 | 98844.837 | 92.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2143872499 2 ^1A1 -124.1844491057 3 ^1A1 -124.0814858437 1 ^3A1 -124.2469242844 2 ^3A1 -124.2082458237 3 ^3A1 -124.1246595201 1 ^1B1 -124.3056085049 2 ^1B1 -124.1552367172 3 ^1B1 -124.0049206779 1 ^3B1 -124.4072759038 2 ^3B1 -124.1654158017 3 ^3B1 -124.0200041225 1 ^1B2 -124.3056085049 2 ^1B2 -124.1552367172 3 ^1B2 -124.0049206779 1 ^3B2 -124.4072759038 2 ^3B2 -124.1654158017 3 ^3B2 -124.0200041225 1 ^1A2 -124.1470911427 2 ^1A2 -124.0993848689 3 ^1A2 -124.0908237932 1 ^3A2 -124.1547736058 2 ^3A2 -124.1114712541 3 ^3A2 -124.0918753360 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 55526.601 13991.636 Date and time (Linux) : Wed Jan 22 16:45:36 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 25 minutes 34 seconds Total wall time used in DALTON: 3 hours 53 minutes 14 seconds Date and time (Linux) : Wed Jan 22 16:45:36 2020 Host name : nazare034.cluster