************************************************************************ *************** 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 14:02:30 2020 Host name : nazare050.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 0.68583884 Isotope 1 6 : 0.00000000 0.00000000 -0.91416116 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9141611611 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.915031 0.000000 1.000000 0.000000 IC 4.915031 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 102823.16 MHz ( 3.429811 cm-1) @ Nuclear repulsion energy : 30.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O 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 0.00174375 0.00443216 0.01478409 Time used in DERHAM is 0.11 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 3.90 seconds Total CPU time used in HERMIT: 4.20 seconds Total wall time used in HERMIT: 1.06 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 -20.694945 -11.381309 -1.685329 -0.783329 -0.390735 -0.069253 Huckel EWMO eigenvalues for symmetry : 2 -0.784347 -0.238753 Huckel EWMO eigenvalues for symmetry : 3 -0.784347 -0.238753 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:02:32 2020 Host name : nazare050.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.10 seconds WALL time used in FORMSUP is 0.51 seconds @ 1 -111.846551372 4.33D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.991361 @ MULPOP C -0.14; O 0.14; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.413048351 1.18D+00 -5.66D-01 5 1 1 0 Virial theorem: -V/T = 1.961072 @ MULPOP C 0.01; O -0.01; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.452461722 2.24D-01 -3.94D-02 5 1 1 0 Virial theorem: -V/T = 1.974961 @ MULPOP C -0.14; O 0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.455570285 9.17D-02 -3.11D-03 5 1 1 0 Virial theorem: -V/T = 1.973521 @ MULPOP C -0.13; O 0.13; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.455988189 1.91D-02 -4.18D-04 5 1 1 0 Virial theorem: -V/T = 1.974192 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 6 -112.456017390 2.39D-03 -2.92D-05 5 1 1 0 Virial theorem: -V/T = 1.974144 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 7 -112.456018112 2.94D-04 -7.22D-07 5 1 1 0 Virial theorem: -V/T = 1.974154 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 8 -112.456018123 4.85D-05 -1.11D-08 5 1 1 0 Virial theorem: -V/T = 1.974154 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 9 -112.456018123 6.36D-06 -2.95D-10 5 1 1 0 Virial theorem: -V/T = 1.974154 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 10 -112.456018123 1.06D-06 -3.58D-12 5 1 1 0 Virial theorem: -V/T = 1.974154 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 11 -112.456018123 3.30D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.456018123398 3.30D-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 -20.63794350 -11.24196316 -1.70879791 -0.82333107 -0.51034490 0.19518058 0.23793755 0.39535674 0.56973155 0.71888900 0.76966221 0.84949008 1.14591707 1.34768743 1.52010552 1.76208628 1.83197830 1.92640099 2.14662869 2.20810594 2.46525251 2.61210254 3.52601223 3.77889877 3.89594271 2 B1 -0.79850841 0.18881075 0.34750204 0.58316430 0.84165764 0.98535137 1.60823339 1.88642638 2.03108806 2.25784291 2.32127131 3.10433217 3.54025449 4.00637986 4.33173040 5.19427150 5.36108479 5.55534927 6.21652355 6.43398714 6.89729010 3 B2 -0.79850841 0.18881075 0.34750204 0.58316430 0.84165764 0.98535137 1.60823339 1.88642638 2.03108806 2.25784291 2.32127131 3.10433217 3.54025449 4.00637986 4.33173040 5.19427150 5.36108479 5.55534927 6.21652355 6.43398714 6.89729010 4 A2 0.56973155 1.34768743 1.76208628 2.20810594 3.77889877 4.06452594 4.33386356 5.08730425 5.92698936 7.26837033 7.52579817 9.31724500 11.19394831 11.92623936 12.91161447 22.15666595 E(LUMO) : 0.18881075 au (symmetry 2) - E(HOMO) : -0.51034490 au (symmetry 1) ------------------------------------------ gap : 0.69915565 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.319 0.815 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.456018123398 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -142.456018123398 @ Final gradient norm: 0.000000330034 Date and time (Linux) : Wed Jan 22 14:02:32 2020 Host name : nazare050.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 C :s 0.0009 1.0040 -0.0235 -0.0045 -0.0043 0.0028 0.0000 2 C :s 0.0023 0.0308 0.6386 0.4285 0.5906 -0.1251 -0.2963 3 C :s -0.0022 0.0004 -0.0197 -0.0014 -0.0383 -0.6118 -1.3802 4 C :s -0.0038 -0.0154 -0.2045 -0.0402 0.1259 3.7548 -5.0701 5 C :s -0.0009 -0.0102 -0.1618 -0.1518 0.2857 5.4445 3.8719 6 C :pz 0.0014 0.0287 0.5964 0.4170 -0.7367 0.0869 0.2290 7 C :pz -0.0032 -0.0194 -0.0514 -0.0143 0.0124 -0.0372 0.4820 8 C :pz 0.0026 -0.0001 -0.2280 -0.1224 0.1850 3.1516 -4.7196 9 C :pz -0.0003 -0.0070 -0.1444 -0.1171 0.0999 1.8944 -2.0529 10 C :dxx -0.0001 -0.0027 -0.0078 -0.0053 0.0069 0.0156 0.0314 11 C :dyy -0.0001 -0.0027 -0.0078 -0.0053 0.0069 0.0156 0.0314 12 C :dzz 0.0003 0.0010 0.0208 0.0149 -0.0077 0.0392 0.0392 13 C :dxx 0.0004 0.0023 -0.0020 -0.0004 -0.0050 -0.2025 -0.3135 14 C :dyy 0.0004 0.0023 -0.0020 -0.0004 -0.0050 -0.2025 -0.3135 15 C :dzz -0.0021 -0.0094 -0.0214 -0.0154 0.0045 -0.1288 -0.6348 16 C :dxx 0.0003 0.0007 -0.0066 -0.0043 -0.0004 -0.4029 -1.2447 17 C :dyy 0.0003 0.0007 -0.0066 -0.0043 -0.0004 -0.4029 -1.2447 18 C :dzz 0.0004 0.0015 0.0035 0.0047 -0.0070 0.1352 -2.1066 19 C :fxxz 0.0000 -0.0001 -0.0012 -0.0023 0.0011 -0.0132 0.0034 20 C :fyyz 0.0000 -0.0001 -0.0012 -0.0023 0.0011 -0.0132 0.0034 21 C :fzzz 0.0000 0.0005 0.0040 0.0019 -0.0015 -0.0093 -0.0197 22 C :fxxz -0.0006 -0.0018 0.0014 0.0015 -0.0074 -0.1728 0.2774 23 C :fyyz -0.0006 -0.0018 0.0014 0.0015 -0.0074 -0.1728 0.2774 24 C :fzzz -0.0006 -0.0024 0.0029 0.0024 -0.0060 -0.1137 0.1514 26 C :g500 -0.0001 -0.0008 -0.0016 -0.0011 0.0018 0.0070 0.0195 27 C :g500 0.0001 0.0001 0.0024 0.0019 -0.0000 0.0144 0.0323 29 C :g500 0.0001 0.0001 0.0024 0.0019 -0.0000 0.0144 0.0323 30 C :g500 0.0002 0.0006 0.0039 0.0030 -0.0015 0.0127 0.0101 31 O :s 1.0021 -0.0019 -0.0122 0.0029 -0.0016 -0.0387 0.0231 32 O :s 0.0128 0.0107 0.8500 -0.3950 -0.1907 -0.3421 0.1780 33 O :s 0.0005 -0.0039 -0.0124 -0.0140 0.0151 0.4643 -0.0411 34 O :s 0.0017 0.0140 -0.1216 -0.1341 0.0228 -0.5951 0.7510 35 O :s -0.0066 -0.0102 -0.1578 -0.1213 -0.1211 -8.7905 9.4688 36 O :pz -0.0096 -0.0098 -0.3997 -0.9009 0.1859 -0.1484 0.0033 37 O :pz 0.0046 0.0011 0.0045 -0.0129 0.0100 -0.1976 0.0422 38 O :pz -0.0017 0.0040 0.1726 0.2428 -0.1000 1.5419 -1.1084 39 O :pz 0.0026 0.0036 0.0872 0.0888 -0.0063 1.2621 -1.9316 40 O :dxx -0.0009 -0.0002 -0.0002 -0.0032 0.0011 0.0153 -0.0065 41 O :dyy -0.0009 -0.0002 -0.0002 -0.0032 0.0011 0.0153 -0.0065 42 O :dzz -0.0004 -0.0003 0.0055 0.0012 -0.0021 0.0088 -0.0123 43 O :dxx -0.0003 -0.0012 -0.0057 -0.0067 0.0043 0.0286 -0.0120 44 O :dyy -0.0003 -0.0012 -0.0057 -0.0067 0.0043 0.0286 -0.0120 45 O :dzz 0.0006 0.0033 0.0072 0.0103 -0.0043 0.0454 0.0660 46 O :dxx 0.0002 -0.0002 -0.0012 -0.0179 0.0125 0.4196 -0.1718 47 O :dyy 0.0002 -0.0002 -0.0012 -0.0179 0.0125 0.4196 -0.1718 48 O :dzz 0.0009 0.0003 0.0011 -0.0221 0.0119 0.2655 -0.2089 52 O :fxxz 0.0004 -0.0008 -0.0080 -0.0143 0.0060 -0.1033 0.0589 53 O :fyyz 0.0004 -0.0008 -0.0080 -0.0143 0.0060 -0.1033 0.0589 54 O :fzzz 0.0003 -0.0010 -0.0098 -0.0153 0.0081 -0.0876 0.0787 56 O :g500 -0.0002 0.0001 0.0008 -0.0003 0.0000 0.0123 -0.0034 Orbital 8 9 10 11 12 13 14 1 C :s -0.0027 0.0000 -0.0077 -0.0038 -0.0163 -0.0239 0.0000 2 C :s -0.1029 0.0000 -0.1126 -0.0818 -0.6293 -0.0952 0.0000 3 C :s -1.3551 -0.0000 1.6015 -0.0976 3.4012 -0.7008 -0.0000 4 C :s -13.0370 -0.0000 -4.8301 -2.2374 7.2103 -25.9570 -0.0000 5 C :s 1.2678 -0.0000 -5.6911 -1.5668 -5.6602 -1.1349 -0.0000 6 C :pz -0.0348 -0.0000 0.0744 -0.1268 0.5053 0.6451 0.0000 7 C :pz 0.7363 -0.0000 -0.4366 1.5571 -1.7662 3.2935 -0.0000 8 C :pz -12.5796 -0.0000 -2.0409 -2.8373 12.7224 -33.1369 -0.0000 9 C :pz 0.3356 -0.0000 -2.6754 -0.7600 1.4498 -1.0633 -0.0000 10 C :dxx -0.0103 -0.2019 0.0132 -0.0200 -0.0651 -0.0518 -0.0881 11 C :dyy -0.0103 0.2019 0.0132 -0.0200 -0.0651 -0.0518 0.0881 12 C :dzz -0.0083 0.0000 -0.0932 0.0379 -0.1293 0.0612 0.0000 13 C :dxx 0.0928 1.0419 0.2127 -0.0061 0.7051 0.4230 0.4835 14 C :dyy 0.0928 -1.0419 0.2127 -0.0061 0.7051 0.4230 -0.4835 15 C :dzz -0.7628 -0.0000 0.1881 0.3336 1.7423 -1.6975 -0.0000 16 C :dxx -0.9965 -0.6539 1.0401 -1.2568 2.6836 -1.1154 -0.4512 17 C :dyy -0.9965 0.6539 1.0401 -1.2568 2.6836 -1.1154 0.4512 18 C :dzz -2.2090 -0.0000 -0.9900 0.3394 4.6615 -4.7182 -0.0000 19 C :fxxz 0.0499 0.0013 0.0068 -0.0080 -0.0135 0.1065 -0.0158 20 C :fyyz 0.0499 -0.0013 0.0068 -0.0080 -0.0135 0.1065 0.0158 21 C :fzzz 0.0112 -0.0000 -0.0163 0.0354 0.0495 0.0149 -0.0000 22 C :fxxz 0.7705 -0.0272 0.0214 0.4005 -0.8191 2.2012 -0.0671 23 C :fyyz 0.7705 0.0272 0.0214 0.4005 -0.8191 2.2012 0.0671 24 C :fzzz 0.6503 -0.0000 -0.2437 0.5887 -0.5146 1.7578 -0.0000 25 C :g500 -0.0086 -0.0970 0.0090 -0.0048 -0.0153 -0.0209 -0.0450 26 C :g500 -0.0172 -0.0000 0.0179 -0.0096 -0.0305 -0.0419 -0.0000 27 C :g500 0.0174 -0.0999 -0.0080 -0.0357 -0.0851 0.0544 -0.0717 28 C :g500 -0.0086 0.0970 0.0090 -0.0048 -0.0153 -0.0209 0.0450 29 C :g500 0.0174 0.0999 -0.0080 -0.0357 -0.0851 0.0544 0.0717 30 C :g500 0.0168 0.0000 -0.0360 -0.0050 -0.0373 0.0406 0.0000 31 O :s -0.0118 -0.0000 0.0639 0.1154 -0.0273 0.0088 0.0000 32 O :s -0.0249 0.0000 -0.1015 0.2323 -0.0514 0.0308 0.0000 33 O :s 0.1212 0.0000 -0.5412 -1.9153 -0.2871 0.3229 -0.0000 34 O :s 3.4488 0.0000 1.4448 -5.6276 -1.8517 8.1453 0.0000 35 O :s 13.6398 0.0000 11.2312 18.3572 -18.0865 29.6260 0.0000 36 O :pz 0.2183 0.0000 -0.0279 -0.1452 0.0087 -0.4795 0.0000 37 O :pz 0.2731 0.0000 0.4159 -0.3028 -0.0242 0.6224 0.0000 38 O :pz -3.6779 -0.0000 -2.8239 2.2241 2.0955 -7.8847 -0.0000 39 O :pz -5.7495 -0.0000 0.6147 -4.0704 3.4350 -6.6150 -0.0000 40 O :dxx 0.0023 -0.0026 -0.0249 -0.0482 0.0050 -0.0077 0.0396 41 O :dyy 0.0023 0.0026 -0.0249 -0.0482 0.0050 -0.0077 -0.0396 42 O :dzz 0.0088 0.0000 -0.0301 -0.0419 0.0263 0.0051 -0.0000 43 O :dxx 0.0140 -0.0078 -0.0448 -0.1211 0.0068 0.0020 -0.1072 44 O :dyy 0.0140 0.0078 -0.0448 -0.1211 0.0068 0.0020 0.1072 45 O :dzz 0.0485 0.0000 0.0229 -0.3023 -0.2130 0.2162 -0.0000 46 O :dxx 0.1204 0.0018 -0.5125 -2.0639 0.0813 0.3233 0.6942 47 O :dyy 0.1204 -0.0018 -0.5125 -2.0639 0.0813 0.3233 -0.6942 48 O :dzz 0.7726 0.0000 -0.8100 -1.8943 0.3572 0.9661 0.0000 49 O :fxxz 0.0032 0.0013 0.0132 -0.0074 -0.0018 0.0135 0.0008 50 O :fyyz 0.0032 -0.0013 0.0132 -0.0074 -0.0018 0.0135 -0.0008 52 O :fxxz 0.1816 -0.0055 0.2298 -0.1829 -0.0956 0.3997 -0.0671 53 O :fyyz 0.1816 0.0055 0.2298 -0.1829 -0.0956 0.3997 0.0671 54 O :fzzz 0.1206 0.0000 0.2585 -0.1664 -0.1786 0.3860 0.0000 55 O :g500 -0.0014 -0.0002 -0.0078 -0.0189 -0.0002 -0.0031 0.0071 56 O :g500 -0.0027 0.0000 -0.0156 -0.0378 -0.0005 -0.0063 -0.0000 57 O :g500 0.0050 -0.0011 -0.0194 -0.0272 0.0052 0.0011 0.0173 58 O :g500 -0.0014 0.0002 -0.0078 -0.0189 -0.0002 -0.0031 -0.0071 59 O :g500 0.0050 0.0011 -0.0194 -0.0272 0.0052 0.0011 -0.0173 60 O :g500 0.0105 0.0000 -0.0078 -0.0155 0.0201 0.0062 0.0000 Orbital 15 1 C :s -0.0585 2 C :s -0.5367 3 C :s 5.1711 4 C :s -6.4181 5 C :s -1.3374 6 C :pz -0.6894 7 C :pz 1.9817 8 C :pz -7.5588 9 C :pz -1.0201 10 C :dxx -0.0115 11 C :dyy -0.0115 12 C :dzz 0.1631 13 C :dxx 0.3875 14 C :dyy 0.3875 15 C :dzz -0.7065 16 C :dxx 0.7154 17 C :dyy 0.7154 18 C :dzz -2.1172 21 C :fzzz -0.0821 22 C :fxxz 0.4119 23 C :fyyz 0.4119 24 C :fzzz -0.1755 27 C :g500 0.0909 29 C :g500 0.0909 30 C :g500 0.0280 32 O :s 0.2742 33 O :s 1.4654 34 O :s 3.3286 35 O :s 2.4915 36 O :pz -0.2123 37 O :pz 0.2323 38 O :pz -0.8062 39 O :pz 2.0698 40 O :dxx 0.0258 41 O :dyy 0.0258 42 O :dzz -0.0567 43 O :dxx 0.0659 44 O :dyy 0.0659 45 O :dzz 0.4164 46 O :dxx 1.4133 47 O :dyy 1.4133 48 O :dzz -1.3891 49 O :fxxz 0.0140 50 O :fyyz 0.0140 52 O :fxxz 0.1201 53 O :fyyz 0.1201 54 O :fzzz 0.4296 55 O :g500 0.0148 56 O :g500 0.0296 58 O :g500 0.0148 60 O :g500 -0.0406 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.6006 -0.1718 -0.5888 0.3306 -0.1824 1.2114 -0.0383 2 C :px -0.0266 -0.5956 0.8876 -0.6860 -0.0361 2.7811 -2.8574 3 C :px -0.1277 2.1581 -4.6994 0.1254 -3.0450 -13.0949 1.9914 4 C :px -0.1232 -1.7289 0.7054 -2.0502 -0.6670 0.7635 -1.4341 5 C :dxz 0.0303 0.0092 0.0374 -0.0104 -0.3119 0.0076 0.1338 6 C :dxz -0.0006 -0.0656 -0.2811 -0.5689 1.0684 -0.2125 -2.2936 7 C :dxz 0.0234 -0.1900 -0.1364 -1.3729 -2.8307 -0.6555 -2.0756 8 C :fxxx -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311 9 C :fxyy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311 10 C :fxzz 0.0072 -0.0158 0.0190 -0.0327 -0.0470 0.0503 -0.1396 11 C :fxxx -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793 12 C :fxyy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793 13 C :fxzz 0.0039 -0.2965 0.4038 -0.4149 -0.2074 1.2463 -1.4207 14 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837 15 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837 16 C :g500 0.0050 -0.0007 0.0165 -0.0036 -0.1795 -0.0054 0.0411 17 O :px 0.8170 0.3349 0.1876 -0.5768 0.4374 -0.0419 0.4437 18 O :px -0.0147 0.1012 0.2274 0.6140 -1.1170 0.0012 0.6287 19 O :px -0.0230 -0.2325 -0.6909 -1.5384 5.7173 0.3804 0.6340 20 O :px -0.0830 0.7376 1.3550 3.7281 1.8770 1.1975 3.3291 21 O :dxz -0.0068 -0.0016 0.0027 -0.0166 -0.0160 -0.0224 -0.0773 22 O :dxz -0.0299 0.0021 0.0370 0.0476 0.0152 -0.0026 0.0805 23 O :dxz -0.0225 -0.1492 -0.1437 -0.8896 -0.6896 -0.3891 -3.4004 24 O :fxxx 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168 25 O :fxyy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168 26 O :fxzz 0.0035 0.0030 0.0014 0.0106 -0.0105 0.0016 0.0222 27 O :fxxx -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599 28 O :fxyy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599 29 O :fxzz 0.0016 0.0648 0.1243 0.3799 -0.4047 0.0523 0.6573 30 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229 31 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229 32 O :g500 -0.0000 -0.0027 -0.0029 -0.0167 -0.0228 -0.0098 -0.0630 Orbital 8 9 10 11 1 C :px 0.0000 0.3192 0.2043 0.9105 2 C :px 0.0000 -0.4224 -1.2355 -2.6221 3 C :px -0.0000 -0.7172 1.5282 12.3778 4 C :px -0.0000 -0.3274 0.1788 -1.0143 5 C :dxz -0.0000 -0.6714 0.0328 0.3104 6 C :dxz 0.0000 3.4800 -1.2402 -1.7941 7 C :dxz 0.0000 -2.0430 0.1597 0.6349 8 C :fxxx 0.0234 -0.0114 0.0126 -0.0969 9 C :fxyy -0.0702 -0.0114 0.0126 -0.0969 10 C :fxzz 0.0000 -0.0895 -0.1695 -0.1004 11 C :fxxx -0.2153 -0.0900 -0.5570 -1.7067 12 C :fxyy 0.6460 -0.0900 -0.5570 -1.7067 13 C :fxzz 0.0000 -0.8632 0.3270 -1.7495 14 C :g500 -0.0042 -0.3068 0.0682 0.1485 15 C :g500 0.0127 -0.3068 0.0682 0.1485 16 C :g500 -0.0000 -0.4251 0.0721 0.1440 17 O :px -0.0000 -0.5649 -0.1927 0.0717 18 O :px 0.0000 -2.7881 -3.1212 0.7710 19 O :px -0.0000 12.4328 11.1131 -2.4299 20 O :px 0.0000 0.4205 -0.8039 -0.5415 21 O :dxz 0.0000 -0.0295 -0.0443 0.0172 22 O :dxz -0.0000 -0.1083 0.0979 -0.1177 23 O :dxz 0.0000 -0.5446 -1.4449 0.2117 24 O :fxxx -0.0004 -0.0473 -0.0464 0.0095 25 O :fxyy 0.0012 -0.0473 -0.0464 0.0095 26 O :fxzz 0.0000 -0.0298 -0.0244 0.0218 27 O :fxxx -0.0014 -1.2400 -1.3018 0.3160 28 O :fxyy 0.0042 -1.2400 -1.3018 0.3160 29 O :fxzz 0.0000 -1.2154 -1.1147 0.3479 30 O :g500 -0.0017 -0.0302 0.0013 0.0088 31 O :g500 0.0052 -0.0302 0.0013 0.0088 32 O :g500 0.0000 -0.0233 -0.0435 0.0047 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.6006 -0.1718 -0.5888 0.3306 -0.1824 1.2114 -0.0383 2 C :py -0.0266 -0.5956 0.8876 -0.6860 -0.0361 2.7811 -2.8574 3 C :py -0.1277 2.1581 -4.6994 0.1254 -3.0450 -13.0949 1.9914 4 C :py -0.1232 -1.7289 0.7054 -2.0502 -0.6670 0.7635 -1.4341 5 C :dyz 0.0303 0.0092 0.0374 -0.0104 -0.3119 0.0076 0.1338 6 C :dyz -0.0006 -0.0656 -0.2811 -0.5689 1.0684 -0.2125 -2.2936 7 C :dyz 0.0234 -0.1900 -0.1364 -1.3729 -2.8307 -0.6555 -2.0756 8 C :fxxy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311 9 C :fyyy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311 10 C :fyzz 0.0072 -0.0158 0.0190 -0.0327 -0.0470 0.0503 -0.1396 11 C :fxxy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793 12 C :fyyy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793 13 C :fyzz 0.0039 -0.2965 0.4038 -0.4149 -0.2074 1.2463 -1.4207 14 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837 15 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837 16 C :g500 0.0050 -0.0007 0.0165 -0.0036 -0.1795 -0.0054 0.0411 17 O :py 0.8170 0.3349 0.1876 -0.5768 0.4374 -0.0419 0.4437 18 O :py -0.0147 0.1012 0.2274 0.6140 -1.1170 0.0012 0.6287 19 O :py -0.0230 -0.2325 -0.6909 -1.5384 5.7173 0.3804 0.6340 20 O :py -0.0830 0.7376 1.3550 3.7281 1.8770 1.1975 3.3291 21 O :dyz -0.0068 -0.0016 0.0027 -0.0166 -0.0160 -0.0224 -0.0773 22 O :dyz -0.0299 0.0021 0.0370 0.0476 0.0152 -0.0026 0.0805 23 O :dyz -0.0225 -0.1492 -0.1437 -0.8896 -0.6896 -0.3891 -3.4004 24 O :fxxy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168 25 O :fyyy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168 26 O :fyzz 0.0035 0.0030 0.0014 0.0106 -0.0105 0.0016 0.0222 27 O :fxxy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599 28 O :fyyy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599 29 O :fyzz 0.0016 0.0648 0.1243 0.3799 -0.4047 0.0523 0.6573 30 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229 31 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229 32 O :g500 -0.0000 -0.0027 -0.0029 -0.0167 -0.0228 -0.0098 -0.0630 Orbital 8 9 10 11 1 C :py 0.0000 0.3192 0.2043 0.9105 2 C :py -0.0000 -0.4224 -1.2355 -2.6221 3 C :py -0.0000 -0.7172 1.5282 12.3778 4 C :py -0.0000 -0.3274 0.1788 -1.0143 5 C :dyz 0.0000 -0.6714 0.0328 0.3104 6 C :dyz -0.0000 3.4800 -1.2402 -1.7941 7 C :dyz -0.0000 -2.0430 0.1597 0.6349 8 C :fxxy -0.0702 -0.0114 0.0126 -0.0969 9 C :fyyy 0.0234 -0.0114 0.0126 -0.0969 10 C :fyzz 0.0000 -0.0895 -0.1695 -0.1004 11 C :fxxy 0.6460 -0.0900 -0.5570 -1.7067 12 C :fyyy -0.2153 -0.0900 -0.5570 -1.7067 13 C :fyzz -0.0000 -0.8632 0.3270 -1.7495 14 C :g500 0.0127 -0.3068 0.0682 0.1485 15 C :g500 -0.0042 -0.3068 0.0682 0.1485 16 C :g500 0.0000 -0.4251 0.0721 0.1440 17 O :py -0.0000 -0.5649 -0.1927 0.0717 18 O :py -0.0000 -2.7881 -3.1212 0.7710 19 O :py 0.0000 12.4328 11.1131 -2.4299 20 O :py 0.0000 0.4205 -0.8039 -0.5415 21 O :dyz -0.0000 -0.0295 -0.0443 0.0172 22 O :dyz 0.0000 -0.1083 0.0979 -0.1177 23 O :dyz -0.0000 -0.5446 -1.4449 0.2117 24 O :fxxy 0.0012 -0.0473 -0.0464 0.0095 25 O :fyyy -0.0004 -0.0473 -0.0464 0.0095 26 O :fyzz 0.0000 -0.0298 -0.0244 0.0218 27 O :fxxy 0.0042 -1.2400 -1.3018 0.3160 28 O :fyyy -0.0014 -1.2400 -1.3018 0.3160 29 O :fyzz 0.0000 -1.2154 -1.1147 0.3479 30 O :g500 0.0052 -0.0302 0.0013 0.0088 31 O :g500 -0.0017 -0.0302 0.0013 0.0088 32 O :g500 -0.0000 -0.0233 -0.0435 0.0047 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.4037 -0.1762 -1.1580 0.2708 -2.5075 1.0088 -0.1218 2 C :dxy -2.0838 0.9671 6.9730 -2.0057 11.4943 -5.1187 -0.8224 3 C :dxy 1.3079 -0.9025 -1.0126 -0.4571 -1.0790 -0.0159 -0.2906 4 C :fxyz -0.0026 -0.0315 0.0363 0.0180 -0.0769 -0.2433 -0.0682 5 C :fxyz 0.0544 -0.1342 -0.0993 -1.8744 0.1087 -0.4963 -1.2607 6 C :g500 0.1940 -0.0900 -0.5970 0.1484 -1.1998 0.5216 -0.0550 7 C :g500 0.1940 -0.0900 -0.5970 0.1484 -1.1998 0.5216 -0.0550 8 C :g500 0.1998 -0.1434 -0.5897 -0.0231 -1.2691 0.2466 -0.2231 9 O :dxy 0.0053 0.0791 -0.0193 0.0136 -0.0057 0.0098 0.0453 10 O :dxy 0.0156 -0.2143 0.1307 -0.0550 -0.3104 -0.8652 0.1043 11 O :dxy -0.0035 1.3884 -0.3994 1.8263 0.1712 1.4568 1.3797 12 O :fxyz -0.0027 0.0016 0.0003 0.0237 0.0137 0.0180 0.0916 13 O :fxyz 0.0110 -0.1342 -0.0143 -0.4417 -0.0683 -0.7863 -1.8132 14 O :g500 0.0005 0.0143 -0.0037 0.0066 -0.0071 -0.0180 0.0324 15 O :g500 0.0005 0.0143 -0.0037 0.0066 -0.0071 -0.0180 0.0324 16 O :g500 0.0021 0.0346 -0.0185 0.0512 -0.0100 0.0689 0.0807 Orbital 8 9 10 1 C :dxy -0.0000 -0.1437 -0.2946 2 C :dxy -0.0000 1.3856 5.4366 3 C :dxy -0.0000 0.2360 -0.1550 4 C :fxyz -0.0000 -0.3805 1.0901 5 C :fxyz 0.0000 1.2532 0.5810 6 C :g500 -0.2873 -0.1895 -0.6142 7 C :g500 0.2873 -0.1895 -0.6142 8 C :g500 0.0000 0.8298 0.1313 9 O :dxy 0.0000 -0.1078 -0.2122 10 O :dxy -0.0000 -0.0308 0.1207 11 O :dxy -0.0000 -1.0664 -0.8151 12 O :fxyz 0.0000 0.0604 -0.0763 13 O :fxyz 0.0000 0.7147 1.1847 14 O :g500 -0.0085 -0.0665 -0.1247 15 O :g500 0.0085 -0.0665 -0.1247 16 O :g500 0.0000 -0.2055 -0.1273 Total CPU time used in SIRIUS : 2.42 seconds Total wall time used in SIRIUS : 0.84 seconds Date and time (Linux) : Wed Jan 22 14:02:32 2020 Host name : nazare050.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -112.8801834237021922 Iter. 1: Coupled cluster CC2 energy : -112.8801036626417158 Iter. 2: Coupled cluster CC2 energy : -112.8824902311191352 Iter. 3: Coupled cluster CC2 energy : -112.8828012466480430 Iter. 4: Coupled cluster CC2 energy : -112.8827344599771010 Iter. 5: Coupled cluster CC2 energy : -112.8827333621974276 Iter. 6: Coupled cluster CC2 energy : -112.8827351346085237 Iter. 7: Coupled cluster CC2 energy : -112.8827351863441493 Iter. 8: Coupled cluster CC2 energy : -112.8827350929378213 Iter. 9: Coupled cluster CC2 energy : -112.8827350957395055 CC2 energy converged to within 0.10D-07 is -112.882735095740 Final 2-norm of the CC vector function: 4.94524428D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4560181234 Total MP2 energy: -112.8801834237 Total CC2 energy: -112.8827350957 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4548741987 12.3777565885 2 0.4983195138 13.5599637491 3 0.6395611620 17.4033445036 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.427860897021120 @@ 1 2 -112.384415581949526 @@ 1 3 -112.243173933788825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3891 % Double Excitation Contribution : 3.6109 % ||T1||/||T2|| : 5.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.969826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064293 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.071174 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.049514 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.066940 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.066940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3813 % Double Excitation Contribution : 2.6187 % ||T1||/||T2|| : 6.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.970722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.045241 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.085076 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.045784 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.043258 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.043258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0467 % Double Excitation Contribution : 3.9533 % ||T1||/||T2|| : 4.9290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.948057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.055769 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.080075 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.056033 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.067593 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.067593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039766 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4245841356 11.5535220431 2 0.4615381044 12.5590906870 3 0.5788650716 15.7517198696 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.458150960144891 @@ 1 2 -112.421196991317188 @@ 1 3 -112.303870024117842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2633 % Double Excitation Contribution (+/-): 0.1907 % / 0.5460 % ||T1||/||T2|| : 11.6080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.829821 | | 1 1 | 2 5 | 222 | | 0.517883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.018845 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.021292 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.025728 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.025728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1706 % Double Excitation Contribution (+/-): 0.1847 % / 0.6447 % ||T1||/||T2|| : 10.9351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.510298 | | 1 1 | 2 5 | 222 | | 0.821837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040622 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.023435 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.019426 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.018920 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.019426 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.018920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2631 % Double Excitation Contribution (+/-): 0.2882 % / 0.4487 % ||T1||/||T2|| : 11.6065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.520773 | | 2 2 | 2 1 | 277 | | -0.387743 | | 2 2 | 3 1 | 278 | | 0.208163 | | 3 3 | 1 1 | 307 | | -0.520773 | | 3 3 | 2 1 | 308 | | -0.387743 | | 3 3 | 3 1 | 309 | | 0.208163 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.019807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017168 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4130889397 11.2407218509 2 0.5296462198 14.4124067824 3 0.6349381377 17.2775456150 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.469646156045826 @@ 2 2 -112.353088875936109 @@ 2 3 -112.247796958019947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4889 % Double Excitation Contribution : 3.5111 % ||T1||/||T2|| : 5.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.927285 | | 2 1 | 2 5 | 126 | | 0.269895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.048385 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.046272 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058802 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.074117 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.050070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1233 % Double Excitation Contribution : 2.8767 % ||T1||/||T2|| : 5.8105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.287429 | | 2 1 | 2 5 | 126 | | 0.916610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.055557 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.045229 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056974 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.042522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1718 % Double Excitation Contribution : 4.8282 % ||T1||/||T2|| : 4.4398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.854816 | | 2 1 | 2 4 | 95 | | 0.389370 | | 2 1 | 3 4 | 96 | | -0.199781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.044352 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059710 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.053023 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.070606 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.046135 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.055016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195112 Printed all double excitations greater than 0.043946 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3331615810 9.0657877841 2 0.4986867056 13.5699555478 3 0.5977043286 16.2643621295 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.549573514756105 @@ 2 2 -112.384048390091195 @@ 2 3 -112.285030767138366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4364 % Double Excitation Contribution (+/-): 0.1293 % / 0.4343 % ||T1||/||T2|| : 13.2825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.792506 | | 2 1 | 2 5 | 126 | | 0.547135 | | 2 1 | 3 5 | 127 | | -0.241147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.017449 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015206 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020225 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.015353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1409 % Double Excitation Contribution (+/-): 0.1949 % / 0.6643 % ||T1||/||T2|| : 10.7423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.578054 | | 2 1 | 2 5 | 126 | | 0.784334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023657 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.018562 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022284 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023908 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5630 % Double Excitation Contribution (+/-): 0.4306 % / 1.0064 % ||T1||/||T2|| : 8.2819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.792633 | | 2 1 | 2 4 | 95 | | -0.523838 | | 2 1 | 3 4 | 96 | | 0.236888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.026163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023975 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4130889397 11.2407218509 2 0.5296462198 14.4124067824 3 0.6349381377 17.2775456150 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.469646156045826 @@ 3 2 -112.353088875936450 @@ 3 3 -112.247796958019933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4889 % Double Excitation Contribution : 3.5111 % ||T1||/||T2|| : 5.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.927285 | | 3 1 | 2 5 | 126 | | 0.269895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.046272 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.048385 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058802 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.074117 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.050070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1233 % Double Excitation Contribution : 2.8767 % ||T1||/||T2|| : 5.8105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.287429 | | 3 1 | 2 5 | 126 | | 0.916610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.042522 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.055557 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.045229 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1718 % Double Excitation Contribution : 4.8282 % ||T1||/||T2|| : 4.4398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.854816 | | 3 1 | 2 4 | 95 | | 0.389370 | | 3 1 | 3 4 | 96 | | -0.199781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.044352 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070606 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.046135 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.055016 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059710 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.053023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195112 Printed all double excitations greater than 0.043946 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3331615810 9.0657877841 2 0.4986867056 13.5699555478 3 0.5977043286 16.2643621295 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.549573514756091 @@ 3 2 -112.384048390091479 @@ 3 3 -112.285030767138352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4364 % Double Excitation Contribution (+/-): 0.1293 % / 0.4343 % ||T1||/||T2|| : 13.2825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.792506 | | 3 1 | 2 5 | 126 | | 0.547135 | | 3 1 | 3 5 | 127 | | -0.241147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.017449 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015206 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020225 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.015353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1409 % Double Excitation Contribution (+/-): 0.1949 % / 0.6643 % ||T1||/||T2|| : 10.7423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.578054 | | 3 1 | 2 5 | 126 | | 0.784334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.018562 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023657 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022284 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023908 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5630 % Double Excitation Contribution (+/-): 0.4306 % / 1.0064 % ||T1||/||T2|| : 8.2819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.792633 | | 3 1 | 2 4 | 95 | | -0.523838 | | 3 1 | 3 4 | 96 | | 0.236888 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.026163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023975 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6371655918 17.3381577231 2 0.6444335531 17.5359290104 3 0.7379730650 20.0812686071 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.245569503968440 @@ 4 2 -112.238301542668438 @@ 4 3 -112.144762030783397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1732 % Double Excitation Contribution : 2.8268 % ||T1||/||T2|| : 5.8631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.567503 | | 2 3 | 2 1 | 113 | | 0.358826 | | 3 2 | 1 1 | 81 | | -0.567503 | | 3 2 | 2 1 | 82 | | -0.358826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.007678 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.007678 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.008190 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.008190 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.007364 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010170 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.013885 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.007167 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.010621 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.008042 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.007364 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010170 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.013885 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.007167 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.010621 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008042 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.007364 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.013885 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.010621 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010170 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.007167 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008042 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007364 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013885 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.010621 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010170 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.007167 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.008042 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.007862 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015159 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.013748 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.007869 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011552 | | 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | -0.007091 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017779 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.009717 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.007862 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.010009 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.012036 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.012192 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.029445 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.008210 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.024764 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.008015 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009921 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.014971 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.011002 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.015810 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.007513 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.012651 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.011002 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013163 | | 4 1 1 1 | 8 32 2 4 | 24 197 | 78932 | 0.007212 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008396 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.007862 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010009 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.012036 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.012192 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.029445 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.008210 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.024764 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.008015 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009921 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.007056 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.006771 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.007082 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.007899 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008396 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.006771 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015159 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.013748 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.007869 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011552 | | 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | 0.007091 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.029445 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.027405 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.007286 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.012424 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.012651 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.011002 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013163 | | 3 1 2 1 | 25 50 1 5 | 105 270 | 89379 | -0.007212 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.007862 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.029445 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.027405 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.007286 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.012424 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.007056 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.007082 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.007899 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017779 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.009717 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.014971 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.011002 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.015810 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.007513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.006725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7786 % Double Excitation Contribution : 3.2214 % ||T1||/||T2|| : 5.4811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.579527 | | 2 3 | 2 1 | 113 | | 0.344687 | | 3 2 | 1 1 | 81 | | 0.579527 | | 3 2 | 2 1 | 82 | | 0.344687 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.009892 | | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.010382 | | 3 2 1 1 | 1 1 5 3 | 125 63 | 14137 | -0.007713 | | 3 2 1 1 | 2 2 4 3 | 95 64 | 14333 | -0.007205 | | 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.012819 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.011015 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.010382 | | 3 2 1 1 | 2 2 3 4 | 64 95 | 21308 | -0.007205 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | 0.011015 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 21339 | 0.008246 | | 3 2 1 1 | 1 1 3 5 | 63 125 | 28087 | -0.007713 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.024513 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.021032 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010621 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021032 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.015270 | | 3 2 1 1 | 3 2 5 5 | 127 126 | 28377 | 0.007292 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.010621 | | 3 2 1 1 | 2 3 5 5 | 126 127 | 28602 | 0.007292 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007474 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010338 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014089 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010600 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.007822 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.008491 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.008491 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007474 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014089 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.010600 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010338 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.007822 | | 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009713 | | 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.009381 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.015919 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014376 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008254 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.012054 | | 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007427 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.018905 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010090 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008045 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010320 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.012735 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.012668 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031732 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.008721 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.025184 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.007528 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.010413 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.015118 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.011046 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015392 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.007276 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.013025 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.012759 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013756 | | 4 1 1 1 | 8 32 2 4 | 24 197 | 78932 | -0.007412 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008742 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008045 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010320 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.012735 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.012668 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.031732 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.008721 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.025184 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.007528 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.010413 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.007427 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.007709 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008742 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.007427 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015919 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014376 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.008254 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.012054 | | 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | 0.007427 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035433 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.008588 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.029509 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.007947 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.012899 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.013025 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012759 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013756 | | 3 1 2 1 | 25 50 1 5 | 105 270 | 89379 | -0.007412 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035433 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.008588 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.029509 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.007947 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012899 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.007709 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.018905 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010090 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.015118 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.011046 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.015392 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.007276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196752 Printed all double excitations greater than 0.007179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5292 % Double Excitation Contribution : 3.4708 % ||T1||/||T2|| : 5.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.968171 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.057477 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.059569 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.062177 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042989 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.052451 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.042267 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.042267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037260 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6084212764 16.5559851125 2 0.6368192061 17.3287320895 3 0.7242384188 19.7075298730 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.274313819382812 @@ 4 2 -112.245915889637786 @@ 4 3 -112.158496676961420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2093 % Double Excitation Contribution (+/-): 0.2110 % / 0.5797 % ||T1||/||T2|| : 11.2015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.542569 | | 2 3 | 2 1 | 113 | | 0.377694 | | 3 2 | 1 1 | 81 | | 0.542569 | | 3 2 | 2 1 | 82 | | 0.377694 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003846 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003638 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004733 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004870 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004256 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.003790 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.003653 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004870 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004256 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.003790 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004733 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.003653 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003638 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003846 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.003957 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.003941 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006699 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006839 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005163 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006240 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.003649 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.003559 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004548 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005287 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.005704 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007767 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.004949 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004514 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003683 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005351 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004754 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.003998 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.005286 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004531 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.005594 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011265 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009891 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010801 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005793 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.003593 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004552 | | 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004379 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.007343 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004512 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007636 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.006219 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005401 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006739 | | 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004153 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004002 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.003865 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003683 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005351 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004754 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.003998 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.005286 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004531 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005594 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011265 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010801 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004552 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004088 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009891 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005793 | | 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | -0.004153 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.003584 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.003930 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004002 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.003865 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006699 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006839 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005163 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006240 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.003649 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.003559 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004548 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005287 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013024 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012833 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.003709 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005709 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.006219 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005401 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006739 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.003941 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013024 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012833 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.003709 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.005709 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004088 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.003584 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.003930 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.005704 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007767 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004949 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004514 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.007343 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004512 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007636 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.003593 | | 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.004379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.003557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9824 % Double Excitation Contribution (+/-): 0.2540 % / 0.7636 % ||T1||/||T2|| : 9.8626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.573261 | | 2 3 | 2 1 | 113 | | -0.361091 | | 3 2 | 1 1 | 81 | | 0.573261 | | 3 2 | 2 1 | 82 | | 0.361091 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.004883 | | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.005178 | | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.006298 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | -0.005513 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.005178 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | -0.005513 | | 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 21339 | -0.004265 | | 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005169 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.012175 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010483 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005347 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010483 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.007857 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.005347 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004174 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004174 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.004174 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004174 | | 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004858 | | 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004858 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007468 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007656 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005763 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006943 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.004048 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005039 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005834 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.006170 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.008979 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005192 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004905 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005381 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005052 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.004512 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.006081 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004710 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006157 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013023 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.011556 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011691 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006881 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005044 | | 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004897 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.007449 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004658 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007475 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.006440 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006449 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007093 | | 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004607 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.004365 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.004240 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.005381 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005052 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.004512 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.006081 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004710 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006157 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.013023 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011691 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.005044 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011556 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.006881 | | 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.004607 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004365 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004240 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.007468 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.007656 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.005763 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006943 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.004048 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.005039 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.005834 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.016713 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.004060 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014653 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004263 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006239 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006440 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.006449 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007093 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.016713 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.004060 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014653 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004263 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006239 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006170 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008979 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005192 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004905 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.007449 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.004658 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007475 | | 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.004897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.004035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2632 % Double Excitation Contribution (+/-): 0.1492 % / 0.5876 % ||T1||/||T2|| : 11.6069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.979077 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.021851 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027621 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.020284 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.020884 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.020884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017168 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -112.8827350957395055 Iter. 1: Coupled cluster CCSD energy : -112.8846028578355458 Iter. 2: Coupled cluster CCSD energy : -112.8901126977982869 Iter. 3: Coupled cluster CCSD energy : -112.8902290686323653 Iter. 4: Coupled cluster CCSD energy : -112.8901849349089730 Iter. 5: Coupled cluster CCSD energy : -112.8901949051351181 Iter. 6: Coupled cluster CCSD energy : -112.8901941206576964 Iter. 7: Coupled cluster CCSD energy : -112.8901939417573175 Iter. 8: Coupled cluster CCSD energy : -112.8901937931656647 Iter. 9: Coupled cluster CCSD energy : -112.8901937808834504 Iter. 10: Coupled cluster CCSD energy : -112.8901937746777975 CCSD energy converged to within 0.10D-07 is -112.890193774678 Final 2-norm of the CC vector function: 3.56565645D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4560181234 Total RSTAR energy: -112.8827350957 Total CCSD energy: -112.8901937747 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4538914074 12.3510134775 2 0.4951227918 13.4729765179 3 0.6390461347 17.3893299002 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.436302367236834 @@ 1 2 -112.395070982911562 @@ 1 3 -112.251147639941664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1130 % Double Excitation Contribution : 4.8870 % ||T1||/||T2|| : 4.4116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.963023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063099 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.080967 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.062369 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.075647 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.075647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0012 % Double Excitation Contribution : 3.9988 % ||T1||/||T2|| : 4.8997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.963486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055360 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.099835 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.072490 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.047044 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.047044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7950 % Double Excitation Contribution : 5.2050 % ||T1||/||T2|| : 4.2676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.942907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.055269 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.088571 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.067871 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.076501 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.076501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.194725 Printed all double excitations greater than 0.045629 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4238876804 11.5345705342 2 0.4607228726 12.5369071016 3 0.5726502732 15.5826066021 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.466306094240693 @@ 1 2 -112.429470902040990 @@ 1 3 -112.317543501472656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0271 % Double Excitation Contribution (+/-): 0.1831 % / 0.7898 % ||T1||/||T2|| : 10.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.832259 | | 1 1 | 2 5 | 222 | | 0.511310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.020161 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.024275 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.030535 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.030535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9243 % Double Excitation Contribution (+/-): 0.1569 % / 0.9188 % ||T1||/||T2|| : 9.5896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.503720 | | 1 1 | 2 5 | 222 | | 0.823108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044980 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.028335 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022065 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.022001 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022065 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.022001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1359 % Double Excitation Contribution (+/-): 0.2911 % / 0.5730 % ||T1||/||T2|| : 10.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.517087 | | 2 2 | 2 1 | 277 | | -0.392469 | | 2 2 | 3 1 | 278 | | 0.213379 | | 3 3 | 1 1 | 307 | | -0.517087 | | 3 3 | 2 1 | 308 | | -0.392469 | | 3 3 | 3 1 | 309 | | 0.213379 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | -0.007467 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (+) 38392 | -0.003841 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.003923 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.004683 | | 2 1 2 1 | 1 8 1 4 | 276 173 | (-) 38123 | 0.004195 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.007465 | | 2 1 2 1 | 3 1 1 5 | 278 221 | (-) 38724 | -0.004732 | | 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.003725 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.005406 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | -0.007732 | | 2 1 2 1 | 5 2 1 5 | 280 222 | (+) 39282 | 0.003992 | | 2 1 2 1 | 5 2 1 5 | 280 222 | (-) 39282 | -0.003863 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.005490 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.004009 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | -0.004676 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.005232 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005585 | | 2 1 2 1 | 2 5 1 5 | 277 225 | (+) 38451 | -0.004669 | | 2 1 2 1 | 2 5 1 5 | 277 225 | (-) 38451 | 0.004792 | | 2 1 2 1 | 1 7 1 5 | 276 227 | (-) 38177 | -0.005555 | | 2 1 2 1 | 5 7 1 5 | 280 227 | (-) 39287 | -0.005048 | | 2 1 2 1 | 1 8 1 5 | 276 228 | (+) 38178 | 0.004776 | | 2 1 2 1 | 1 8 1 5 | 276 228 | (-) 38178 | -0.005572 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | -0.007467 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (+) 47444 | -0.003841 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.003923 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.004683 | | 3 1 3 1 | 1 8 1 4 | 307 173 | (-) 47144 | 0.004195 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.007465 | | 3 1 3 1 | 3 1 1 5 | 309 221 | (-) 47807 | -0.004732 | | 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.003725 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.005406 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | -0.007732 | | 3 1 3 1 | 5 2 1 5 | 311 222 | (+) 48427 | 0.003992 | | 3 1 3 1 | 5 2 1 5 | 311 222 | (-) 48427 | -0.003863 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.005490 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.004009 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | -0.004676 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.005232 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005585 | | 3 1 3 1 | 2 5 1 5 | 308 225 | (+) 47503 | -0.004669 | | 3 1 3 1 | 2 5 1 5 | 308 225 | (-) 47503 | 0.004792 | | 3 1 3 1 | 1 7 1 5 | 307 227 | (-) 47198 | -0.005555 | | 3 1 3 1 | 5 7 1 5 | 311 227 | (-) 48432 | -0.005048 | | 3 1 3 1 | 1 8 1 5 | 307 228 | (+) 47199 | 0.004776 | | 3 1 3 1 | 1 8 1 5 | 307 228 | (-) 47199 | -0.005572 | | 2 2 2 2 | 2 1 1 1 | 277 276 | (-) 38502 | 0.004085 | | 2 2 2 2 | 3 1 1 1 | 278 276 | (-) 38779 | 0.010040 | | 2 2 2 2 | 4 1 1 1 | 279 276 | (-) 39057 | -0.005038 | | 2 2 2 2 | 6 1 1 1 | 281 276 | (-) 39616 | -0.004796 | | 2 2 2 2 | 8 1 1 1 | 283 276 | (-) 40179 | 0.004061 | | 2 2 2 2 | 3 2 1 1 | 278 277 | (-) 38780 | 0.006015 | | 2 2 2 2 | 4 2 1 1 | 279 277 | (-) 39058 | -0.004469 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.018076 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | -0.009035 | | 3 2 3 2 | 3 1 1 1 | 309 276 | (+) 47862 | 0.010199 | | 3 2 3 2 | 3 1 1 1 | 309 276 | (-) 47862 | 0.007640 | | 3 2 3 2 | 4 1 1 1 | 310 276 | (-) 48171 | -0.004056 | | 3 2 3 2 | 6 1 1 1 | 312 276 | (+) 48792 | -0.004076 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | -0.009035 | | 3 2 3 2 | 2 2 1 1 | 308 277 | (+) 47555 | -0.009859 | | 3 2 3 2 | 3 2 1 1 | 309 277 | (+) 47863 | 0.008679 | | 3 2 3 2 | 3 2 1 1 | 309 277 | (-) 47863 | 0.004034 | | 3 2 3 2 | 6 2 1 1 | 312 277 | (+) 48793 | -0.004401 | | 3 2 3 2 | 1 3 1 1 | 307 278 | (+) 47249 | 0.010199 | | 3 2 3 2 | 1 3 1 1 | 307 278 | (-) 47249 | -0.007640 | | 3 2 3 2 | 2 3 1 1 | 308 278 | (+) 47556 | 0.008679 | | 3 2 3 2 | 2 3 1 1 | 308 278 | (-) 47556 | -0.004034 | | 3 2 3 2 | 1 4 1 1 | 307 279 | (-) 47250 | 0.004056 | | 3 2 3 2 | 5 5 1 1 | 311 280 | (+) 48485 | -0.003765 | | 3 2 3 2 | 1 6 1 1 | 307 281 | (+) 47252 | -0.004076 | | 3 2 3 2 | 2 6 1 1 | 308 281 | (+) 47559 | -0.004401 | | 3 3 3 3 | 2 1 1 1 | 308 307 | (-) 47585 | 0.004085 | | 3 3 3 3 | 3 1 1 1 | 309 307 | (-) 47893 | 0.010040 | | 3 3 3 3 | 4 1 1 1 | 310 307 | (-) 48202 | -0.005038 | | 3 3 3 3 | 6 1 1 1 | 312 307 | (-) 48823 | -0.004796 | | 3 3 3 3 | 8 1 1 1 | 314 307 | (-) 49448 | 0.004061 | | 3 3 3 3 | 3 2 1 1 | 309 308 | (-) 47894 | 0.006015 | | 3 3 3 3 | 4 2 1 1 | 310 308 | (-) 48203 | -0.004469 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006097 | | 1 2 2 1 | 9 1 1 3 | 164 63 | (-) 70382 | -0.004823 | | 1 2 2 1 | 9 2 1 3 | 164 64 | (-) 70383 | -0.003965 | | 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | 0.008290 | | 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | -0.003746 | | 1 2 2 1 | 11 1 1 5 | 166 125 | (-) 70773 | 0.004736 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006390 | | 1 2 2 1 | 4 2 1 5 | 159 126 | (-) 69640 | 0.007787 | | 1 2 2 1 | 11 2 1 5 | 166 126 | (-) 70774 | 0.005441 | | 1 2 2 1 | 4 3 1 5 | 159 127 | (-) 69641 | -0.005368 | | 4 2 3 1 | 2 1 1 3 | 212 63 | (-) 79382 | -0.004823 | | 4 2 3 1 | 2 2 1 3 | 212 64 | (-) 79383 | -0.003965 | | 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | -0.008290 | | 4 2 3 1 | 3 1 1 5 | 213 125 | (-) 79656 | -0.004736 | | 4 2 3 1 | 1 2 1 5 | 211 126 | (-) 79234 | -0.007787 | | 4 2 3 1 | 3 2 1 5 | 213 126 | (-) 79657 | -0.005441 | | 4 2 3 1 | 1 3 1 5 | 211 127 | (-) 79235 | 0.005368 | | 4 1 3 2 | 1 4 1 1 | 211 159 | (+) 79267 | 0.004808 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006097 | | 4 3 2 1 | 2 1 1 3 | 157 63 | (-) 94913 | -0.004823 | | 4 3 2 1 | 2 2 1 3 | 157 64 | (-) 94914 | -0.003965 | | 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | -0.008290 | | 4 3 2 1 | 3 1 1 5 | 158 125 | (-) 95132 | -0.004736 | | 4 3 2 1 | 1 2 1 5 | 156 126 | (-) 94820 | -0.007787 | | 4 3 2 1 | 3 2 1 5 | 158 126 | (-) 95133 | -0.005441 | | 4 3 2 1 | 1 3 1 5 | 156 127 | (-) 94821 | 0.005368 | | 1 3 3 1 | 9 1 1 3 | 180 63 | (-) 98777 | 0.004823 | | 1 3 3 1 | 9 2 1 3 | 180 64 | (-) 98778 | 0.003965 | | 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | -0.008290 | | 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | -0.003746 | | 1 3 3 1 | 11 1 1 5 | 182 125 | (-) 99200 | -0.004736 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006390 | | 1 3 3 1 | 4 2 1 5 | 175 126 | (-) 97955 | -0.007787 | | 1 3 3 1 | 11 2 1 5 | 182 126 | (-) 99201 | -0.005441 | | 1 3 3 1 | 4 3 1 5 | 175 127 | (-) 97956 | 0.005368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.003718 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4098099222 11.1514952455 2 0.5286252673 14.3846252513 3 0.6397725405 17.4090964053 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.480383852497198 @@ 2 2 -112.361568507388256 @@ 2 3 -112.250421234221406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9461 % Double Excitation Contribution : 5.0539 % ||T1||/||T2|| : 4.3344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.918872 | | 2 1 | 2 5 | 126 | | 0.271195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.058914 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053248 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.063430 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.085904 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.064292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0646 % Double Excitation Contribution : 3.9354 % ||T1||/||T2|| : 4.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.287752 | | 2 1 | 2 5 | 126 | | 0.910985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041318 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.072045 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.042069 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.065408 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.040840 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.050459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5610 % Double Excitation Contribution : 5.4390 % ||T1||/||T2|| : 4.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.831924 | | 2 1 | 2 4 | 95 | | 0.418552 | | 2 1 | 3 4 | 96 | | -0.215179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050665 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.066455 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.048306 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.051546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194485 Printed all double excitations greater than 0.046643 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3321088278 9.0371409120 2 0.4962274742 13.5030364569 3 0.6003757031 16.3370539282 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.558084946906774 @@ 2 2 -112.393966300443253 @@ 2 3 -112.289818071549277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2164 % Double Excitation Contribution (+/-): 0.1209 % / 0.6627 % ||T1||/||T2|| : 11.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.792490 | | 2 1 | 2 5 | 126 | | 0.545187 | | 2 1 | 3 5 | 127 | | -0.241336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.021965 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019064 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025940 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.020318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8088 % Double Excitation Contribution (+/-): 0.1811 % / 1.0101 % ||T1||/||T2|| : 9.1077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.575716 | | 2 1 | 2 5 | 126 | | 0.784104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.031062 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026978 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030930 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025533 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.022676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5444 % Double Excitation Contribution (+/-): 0.3296 % / 1.1260 % ||T1||/||T2|| : 8.2280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.773616 | | 2 1 | 2 4 | 95 | | -0.541937 | | 2 1 | 3 4 | 96 | | 0.249612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.005779 | | 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.006446 | | 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006098 | | 2 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005082 | | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.018539 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.008637 | | 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | 0.010104 | | 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015079 | | 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.006384 | | 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | 0.009675 | | 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.012085 | | 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.006571 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.006314 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.006349 | | 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.005279 | | 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.006648 | | 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.005494 | | 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.007339 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.016937 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.023571 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.011549 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.018945 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.016218 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.021544 | | 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.007797 | | 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.012713 | | 2 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | 0.005209 | | 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | -0.007638 | | 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005262 | | 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010778 | | 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | 0.009181 | | 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005575 | | 2 1 1 1 | 8 32 2 3 | 39 142 | (-) 31905 | 0.005657 | | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.009528 | | 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.015465 | | 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | -0.013946 | | 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.005412 | | 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008611 | | 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006779 | | 2 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005748 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010146 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015279 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | -0.010950 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.017194 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | 0.010051 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | -0.014606 | | 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | -0.005364 | | 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | 0.008980 | | 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006135 | | 2 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005622 | | 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.006909 | | 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | -0.007437 | | 2 1 1 1 | 4 34 1 3 | 4 144 | (-) 32322 | -0.004948 | | 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | 0.006301 | | 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | -0.008976 | | 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | -0.004932 | | 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007443 | | 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006858 | | 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | 0.005952 | | 2 1 1 1 | 14 41 3 3 | 76 151 | (-) 33976 | 0.004998 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.006659 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.005153 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.007051 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.010019 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.009320 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.005595 | | 2 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | -0.005115 | | 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.009036 | | 2 1 1 1 | 30 23 1 4 | 30 188 | (+) 42292 | 0.004845 | | 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.009272 | | 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007452 | | 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.006060 | | 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.006665 | | 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | -0.005297 | | 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.006255 | | 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | 0.005175 | | 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.007018 | | 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | 0.005290 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.018222 | | 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.016102 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.013613 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.019861 | | 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | -0.008903 | | 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | 0.011980 | | 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | 0.007243 | | 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | -0.007078 | | 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.011722 | | 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.006703 | | 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | 0.009035 | | 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | -0.007017 | | 4 1 3 1 | 3 31 1 3 | 213 141 | (-) 31853 | 0.006143 | | 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | 0.007474 | | 4 1 3 1 | 10 31 1 3 | 220 141 | (-) 31860 | 0.004834 | | 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.010019 | | 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009272 | | 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.006255 | | 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | -0.006060 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.005279 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.006006 | | 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.006657 | | 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.005837 | | 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.005587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.004826 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4098099222 11.1514952455 2 0.5286252673 14.3846252513 3 0.6397725405 17.4090964053 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.480383852497198 @@ 3 2 -112.361568507388327 @@ 3 3 -112.250421234221392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9461 % Double Excitation Contribution : 5.0539 % ||T1||/||T2|| : 4.3344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.918872 | | 3 1 | 2 5 | 126 | | 0.271195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053248 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.058914 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.063430 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.085904 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.064292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0646 % Double Excitation Contribution : 3.9354 % ||T1||/||T2|| : 4.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.287752 | | 3 1 | 2 5 | 126 | | 0.910985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041318 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.050459 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.072045 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.042069 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.065408 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.040840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5610 % Double Excitation Contribution : 5.4390 % ||T1||/||T2|| : 4.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.831924 | | 3 1 | 2 4 | 95 | | 0.418552 | | 3 1 | 3 4 | 96 | | -0.215179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066455 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.048306 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.051546 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.050665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194485 Printed all double excitations greater than 0.046643 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3321088278 9.0371409120 2 0.4962274742 13.5030364569 3 0.6003757031 16.3370539282 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.558084946906746 @@ 3 2 -112.393966300443310 @@ 3 3 -112.289818071549263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2164 % Double Excitation Contribution (+/-): 0.1209 % / 0.6627 % ||T1||/||T2|| : 11.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.792490 | | 3 1 | 2 5 | 126 | | 0.545187 | | 3 1 | 3 5 | 127 | | -0.241336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.021965 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019064 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025940 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.020318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8088 % Double Excitation Contribution (+/-): 0.1811 % / 1.0101 % ||T1||/||T2|| : 9.1077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.575716 | | 3 1 | 2 5 | 126 | | 0.784104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.031062 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026978 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030930 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025533 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.022676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5444 % Double Excitation Contribution (+/-): 0.3296 % / 1.1260 % ||T1||/||T2|| : 8.2280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.773616 | | 3 1 | 2 4 | 95 | | -0.541937 | | 3 1 | 3 4 | 96 | | 0.249612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.007018 | | 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.006446 | | 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006098 | | 3 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005082 | | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.018539 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.008637 | | 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | 0.010104 | | 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015079 | | 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.006384 | | 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | 0.009675 | | 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.012085 | | 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.006571 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.006314 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.006349 | | 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.005279 | | 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.006648 | | 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.005494 | | 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.007339 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.018222 | | 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.016102 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.013613 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.019861 | | 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.008903 | | 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.011980 | | 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | 0.007243 | | 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | -0.007078 | | 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010778 | | 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | 0.009181 | | 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005575 | | 3 1 1 1 | 8 32 2 3 | 39 142 | (-) 31905 | 0.005657 | | 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015279 | | 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.017194 | | 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | -0.014606 | | 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008980 | | 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006135 | | 3 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005622 | | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.009528 | | 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.015465 | | 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | -0.013946 | | 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | -0.005412 | | 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | 0.008611 | | 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006779 | | 3 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005748 | | 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.006909 | | 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | -0.007437 | | 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | -0.007017 | | 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.004932 | | 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007443 | | 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006858 | | 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | 0.005952 | | 3 1 1 1 | 14 41 4 3 | 107 151 | (-) 34007 | 0.004998 | | 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.006659 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.005153 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.007051 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.010019 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.009320 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.005595 | | 3 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | -0.005115 | | 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.009036 | | 3 1 1 1 | 30 23 1 4 | 30 188 | (+) 42292 | 0.004845 | | 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.009272 | | 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007452 | | 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.006060 | | 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.006665 | | 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | -0.005297 | | 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.006255 | | 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | 0.005290 | | 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.005779 | | 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | 0.005175 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.023571 | | 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.018945 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.021544 | | 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | 0.012713 | | 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | -0.007638 | | 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.005262 | | 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.011722 | | 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.006703 | | 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | 0.009035 | | 1 1 3 1 | 42 31 1 3 | 213 141 | (-) 31853 | 0.006143 | | 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | 0.007474 | | 1 1 3 1 | 49 31 1 3 | 220 141 | (-) 31860 | 0.004834 | | 1 1 3 1 | 28 33 1 3 | 199 143 | (-) 32291 | -0.004948 | | 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | -0.008976 | | 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.010019 | | 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009272 | | 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.006255 | | 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | -0.006060 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.005279 | | 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | 0.007797 | | 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | 0.005587 | | 4 2 1 1 | 5 5 1 5 | 5 129 | (+) 94343 | -0.005209 | | 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | -0.006301 | | 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010146 | | 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | 0.010950 | | 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | -0.010051 | | 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005364 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.016937 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.006006 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.011549 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.006657 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.016218 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.005837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.004826 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6330071025 17.2249994740 2 0.6352863507 17.2870209726 3 0.7298717197 19.8608197882 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.257186672169198 @@ 4 2 -112.254907423965406 @@ 4 3 -112.160322054999369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4260 % Double Excitation Contribution : 3.5740 % ||T1||/||T2|| : 5.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.558038 | | 2 3 | 2 1 | 113 | | 0.365641 | | 3 2 | 1 1 | 81 | | -0.558038 | | 3 2 | 2 1 | 82 | | -0.365641 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.007623 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.007623 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.019185 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.012227 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.019185 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.012227 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010433 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.017878 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.009503 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015977 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010316 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.010414 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010433 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.017878 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.009503 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.015977 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010316 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.010414 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.017878 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.015977 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.010414 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010433 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.009503 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010316 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.017878 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.015977 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.010414 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010433 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.009503 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010316 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.012105 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.009862 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.012972 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.011540 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009903 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.019302 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011171 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.012105 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.011637 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.013779 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013572 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.027986 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.011974 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.023606 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.008170 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009198 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.017817 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.014505 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019277 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008704 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.015523 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.014505 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014482 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.007628 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.012105 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.011637 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.013779 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013572 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.027986 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.011974 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.023606 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.008170 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009198 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.010451 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.009862 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.008880 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009947 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009377 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009399 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.007628 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009947 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.012972 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.011540 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009903 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.027986 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.009681 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.027987 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008057 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.012807 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.015523 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.014505 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014482 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.012105 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.009862 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.027986 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.009681 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.027987 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008057 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.012807 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.010451 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.009862 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.008880 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.009377 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009399 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.019302 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.011171 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.017817 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.014505 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019277 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196393 Printed all double excitations greater than 0.007562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1283 % Double Excitation Contribution : 5.8717 % ||T1||/||T2|| : 4.0039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.558288 | | 2 3 | 2 1 | 113 | | 0.356409 | | 3 2 | 1 1 | 81 | | 0.558288 | | 3 2 | 2 1 | 82 | | 0.356409 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.069089 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.067715 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.067715 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.052848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.194039 Printed all double excitations greater than 0.048463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1420 % Double Excitation Contribution : 6.8580 % ||T1||/||T2|| : 3.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.949171 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088820 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.071288 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.071288 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.070203 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.070006 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.079754 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.052394 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.065868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193020 Printed all double excitations greater than 0.052376 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6036625773 16.4264943234 2 0.6269736547 17.0608210062 3 0.7188019552 19.5595961745 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.286531197401644 @@ 4 2 -112.263220120027498 @@ 4 3 -112.171391819452225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0750 % Double Excitation Contribution (+/-): 0.1839 % / 0.7412 % ||T1||/||T2|| : 10.3490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.536977 | | 2 3 | 2 1 | 113 | | 0.383377 | | 3 2 | 1 1 | 81 | | 0.536977 | | 3 2 | 2 1 | 82 | | 0.383377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006988 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.004653 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006988 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.004653 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004175 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005103 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.004429 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005003 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005015 | | 1 2 3 1 | 41 2 1 3 | 212 64 | (-) 14450 | -0.003906 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.007076 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004459 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.003933 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.006307 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.004933 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.003957 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.007076 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.003933 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.006307 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.003957 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005015 | | 3 1 1 2 | 2 2 3 1 | 64 157 | (-) 35320 | 0.003906 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004459 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.004933 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.004429 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005103 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005003 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004175 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004688 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.004878 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005435 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006105 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005357 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.004617 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.006097 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.008467 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005593 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005309 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.005824 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006008 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005652 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.004439 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.006111 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004894 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006340 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.009698 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.007459 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.009960 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.004515 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004234 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.008696 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005671 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009246 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.006616 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006825 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007470 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.003955 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.005824 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006008 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005652 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.004439 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.006111 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004894 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.006340 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.009698 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.009960 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004234 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004124 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.005585 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.004914 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004767 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004715 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.007459 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004515 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.004972 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004870 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005435 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006105 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005357 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.004617 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013127 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.004420 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013794 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004407 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006056 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.006616 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.006825 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007470 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.003955 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.004878 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013127 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.004420 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013794 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004407 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006056 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004124 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.005585 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.004914 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004767 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004715 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.004972 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004870 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.006097 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.008467 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005593 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005309 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008696 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005671 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.003847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3113 % Double Excitation Contribution (+/-): 0.2143 % / 1.4743 % ||T1||/||T2|| : 7.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.560871 | | 2 3 | 2 1 | 113 | | -0.371871 | | 3 2 | 1 1 | 81 | | 0.560871 | | 3 2 | 2 1 | 82 | | 0.371871 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.034955 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.034384 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034384 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.027695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8148 % Double Excitation Contribution (+/-): 0.1461 % / 1.0392 % ||T1||/||T2|| : 9.1308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.979649 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028072 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.037764 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028343 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.025907 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.025907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021774 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -112.8901937746777975 Iter. 1: Coupled cluster CC3 energy : -112.9030196224926215 Iter. 2: Coupled cluster CC3 energy : -112.9028886667831557 Iter. 3: Coupled cluster CC3 energy : -112.9031822914992347 Iter. 4: Coupled cluster CC3 energy : -112.9032243083734528 Iter. 5: Coupled cluster CC3 energy : -112.9032155455340245 Iter. 6: Coupled cluster CC3 energy : -112.9032166547163172 Iter. 7: Coupled cluster CC3 energy : -112.9032166322128887 Iter. 8: Coupled cluster CC3 energy : -112.9032166078925030 Iter. 9: Coupled cluster CC3 energy : -112.9032165950877271 Iter. 10: Coupled cluster CC3 energy : -112.9032165942764152 CC3 energy converged to within 0.10D-07 is -112.903216594276 Final 2-norm of the CC vector function: 1.28438719D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4560181234 Total RSTAR energy: -112.8901937747 Total CC3 energy: -112.9032165943 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.639046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4492530043 12.2247961086 2 0.4914723853 13.3736439059 3 0.6346543993 17.2698247009 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.453963589935839 @@ 1 2 -112.411744208942821 @@ 1 3 -112.268562194941069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8844 % Double Excitation Contribution : 6.1156 % ||T1||/||T2|| : 3.9181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.956969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075151 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.089615 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.065058 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.087301 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.087301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193788 Printed all double excitations greater than 0.049459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2805 % Double Excitation Contribution : 4.7195 % ||T1||/||T2|| : 4.4932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.960755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060702 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107620 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.074433 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.054631 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.054631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195223 Printed all double excitations greater than 0.043449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5354 % Double Excitation Contribution : 6.4646 % ||T1||/||T2|| : 3.8038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.938734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.065710 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099437 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.071271 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.087579 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.087579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193427 Printed all double excitations greater than 0.050851 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= 0.634654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449258 12.224934 2 0.491475 13.373723 3 0.634660 17.269976 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.268556641519652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8844 % Double Excitation Contribution : 6.1156 % ||T1||/||T2|| : 3.9181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.956969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075151 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.089616 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.065058 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.087301 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.087301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193788 Printed all double excitations greater than 0.049459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2805 % Double Excitation Contribution : 4.7195 % ||T1||/||T2|| : 4.4932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.960755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060703 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107620 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.074433 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.054631 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.054631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195223 Printed all double excitations greater than 0.043449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5354 % Double Excitation Contribution : 6.4646 % ||T1||/||T2|| : 3.8038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.938734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.065710 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099437 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.071271 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.087579 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.087579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193427 Printed all double excitations greater than 0.050851 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= 0.491475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449546 12.232770 2 0.491665 13.378888 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= 0.491665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449546 12.232765 2 0.491665 13.378885 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.411551613598505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9502 % Double Excitation Contribution : 6.0498 % ||T1||/||T2|| : 3.9408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.957316 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074330 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.089056 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.064934 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.086731 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.086731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193856 Printed all double excitations greater than 0.049193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3176 % Double Excitation Contribution : 4.6824 % ||T1||/||T2|| : 4.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.960917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060370 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107156 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.074353 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.054241 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.054241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.043278 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449626 12.234933 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.453591073675284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9676 % Double Excitation Contribution : 6.0324 % ||T1||/||T2|| : 3.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.957401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074117 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088902 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.064903 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.086579 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.086579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193874 Printed all double excitations greater than 0.049122 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.572650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4204298963 11.4404794412 2 0.4578769658 12.4594660361 3 0.5724272305 15.5765373007 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.482786697990051 @@ 1 2 -112.445339628521083 @@ 1 3 -112.330789363799923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7914 % Double Excitation Contribution (+/-): 0.2299 % / 0.9787 % ||T1||/||T2|| : 9.0410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.839794 | | 1 1 | 2 5 | 222 | | 0.496878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023479 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025779 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035376 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6957 % Double Excitation Contribution (+/-): 0.1918 % / 1.1125 % ||T1||/||T2|| : 8.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.474806 | | 1 1 | 2 5 | 222 | | 0.840073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.050580 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029929 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024351 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.025569 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024351 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.025569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9543 % Double Excitation Contribution (+/-): 0.3684 % / 0.6773 % ||T1||/||T2|| : 9.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.520055 | | 2 2 | 2 1 | 277 | | -0.389527 | | 2 2 | 3 1 | 278 | | 0.213055 | | 3 3 | 1 1 | 307 | | -0.520055 | | 3 3 | 2 1 | 308 | | -0.389527 | | 3 3 | 3 1 | 309 | | 0.213055 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.022059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020452 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= 0.572427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420430 11.440482 2 0.457877 12.459466 3 0.572427 15.576533 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.330789529404683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7914 % Double Excitation Contribution (+/-): 0.2299 % / 0.9787 % ||T1||/||T2|| : 9.0410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.839794 | | 1 1 | 2 5 | 222 | | 0.496877 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023479 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025779 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035376 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6957 % Double Excitation Contribution (+/-): 0.1918 % / 1.1125 % ||T1||/||T2|| : 8.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.474806 | | 1 1 | 2 5 | 222 | | 0.840073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.050580 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029929 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024351 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.025569 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024351 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.025569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9543 % Double Excitation Contribution (+/-): 0.3684 % / 0.6773 % ||T1||/||T2|| : 9.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.520055 | | 2 2 | 2 1 | 277 | | -0.389527 | | 2 2 | 3 1 | 278 | | 0.213055 | | 3 3 | 1 1 | 307 | | -0.520055 | | 3 3 | 2 1 | 308 | | -0.389527 | | 3 3 | 3 1 | 309 | | 0.213055 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.022059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020452 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= 0.457877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420608 11.445334 2 0.458009 12.463072 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= 0.458009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420608 11.445332 2 0.458010 12.463073 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 -112.445207090447028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7999 % Double Excitation Contribution (+/-): 0.2282 % / 0.9719 % ||T1||/||T2|| : 9.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.839443 | | 1 1 | 2 5 | 222 | | 0.497556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023300 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025715 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035202 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7041 % Double Excitation Contribution (+/-): 0.1906 % / 1.1053 % ||T1||/||T2|| : 8.7274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.476119 | | 1 1 | 2 5 | 222 | | 0.839365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.050301 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029872 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024286 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.025439 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024286 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.025439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022767 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420661 11.446778 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.482555246094179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8019 % Double Excitation Contribution (+/-): 0.2278 % / 0.9703 % ||T1||/||T2|| : 9.0810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.839460 | | 1 1 | 2 5 | 222 | | 0.497543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023266 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025703 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035164 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021892 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.639773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4064286642 11.0594865368 2 0.5254784156 14.2989950596 3 0.6371954273 17.3389695888 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.496787930026883 @@ 2 2 -112.377738178726290 @@ 2 3 -112.266021166987883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8643 % Double Excitation Contribution : 6.1357 % ||T1||/||T2|| : 3.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.916243 | | 2 1 | 2 5 | 126 | | 0.262287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.068068 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.062041 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.074244 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.094690 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193767 Printed all double excitations greater than 0.049541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1520 % Double Excitation Contribution : 4.8480 % ||T1||/||T2|| : 4.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.279277 | | 2 1 | 2 5 | 126 | | 0.909347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.082728 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.050456 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.074288 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.058370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6101 % Double Excitation Contribution : 7.3899 % ||T1||/||T2|| : 3.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.821483 | | 2 1 | 2 4 | 95 | | 0.417157 | | 2 1 | 3 4 | 96 | | -0.215350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064617 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054942 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.082376 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.060362 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.060236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192468 Printed all double excitations greater than 0.054369 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= 0.637195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406432 11.059590 2 0.525482 14.299097 3 0.637193 17.338909 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.266023385358324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8643 % Double Excitation Contribution : 6.1357 % ||T1||/||T2|| : 3.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.916242 | | 2 1 | 2 5 | 126 | | 0.262289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.068068 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.062041 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.074244 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.094690 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193767 Printed all double excitations greater than 0.049541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1520 % Double Excitation Contribution : 4.8480 % ||T1||/||T2|| : 4.4303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.279273 | | 2 1 | 2 5 | 126 | | 0.909347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.082728 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.050455 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.074287 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.058370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6101 % Double Excitation Contribution : 7.3899 % ||T1||/||T2|| : 3.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.821482 | | 2 1 | 2 4 | 95 | | 0.417156 | | 2 1 | 3 4 | 96 | | -0.215349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064617 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054942 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.082376 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.060362 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.060236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192468 Printed all double excitations greater than 0.054369 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= 0.525482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406625 11.064832 2 0.525677 14.304390 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= 0.525677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406625 11.064825 2 0.525676 14.304383 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.377540177930186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9035 % Double Excitation Contribution : 6.0965 % ||T1||/||T2|| : 3.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.916395 | | 2 1 | 2 5 | 126 | | 0.262456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067759 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061728 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.073721 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.094314 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193808 Printed all double excitations greater than 0.049382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1869 % Double Excitation Contribution : 4.8131 % ||T1||/||T2|| : 4.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.279329 | | 2 1 | 2 5 | 126 | | 0.909489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045118 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.082413 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.049985 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.073845 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.058128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043878 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406816 11.070038 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406816 11.070031 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.496400435592548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9410 % Double Excitation Contribution : 6.0590 % ||T1||/||T2|| : 3.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.916576 | | 2 1 | 2 5 | 126 | | 0.262507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067463 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061433 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.073243 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.093964 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193846 Printed all double excitations greater than 0.049230 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.600376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3305589659 8.9949670247 2 0.4931860154 13.4202741508 3 0.5989466475 16.2981673458 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.572657628392221 @@ 2 2 -112.410030578920171 @@ 2 3 -112.304269946799565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0609 % Double Excitation Contribution (+/-): 0.1426 % / 0.7965 % ||T1||/||T2|| : 10.2704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.795223 | | 2 1 | 2 5 | 126 | | 0.540890 | | 2 1 | 3 5 | 127 | | -0.239415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025489 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028546 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5377 % Double Excitation Contribution (+/-): 0.2238 % / 1.2385 % ||T1||/||T2|| : 8.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.569983 | | 2 1 | 2 5 | 126 | | 0.786809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035973 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024701 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027897 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.024829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0481 % Double Excitation Contribution (+/-): 0.4518 % / 1.5001 % ||T1||/||T2|| : 7.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.772671 | | 2 1 | 2 4 | 95 | | -0.537968 | | 2 1 | 3 4 | 96 | | 0.251991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.029964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027942 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= 0.598947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330560 8.994997 2 0.493186 13.420284 3 0.598942 16.298046 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.304274420533318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0609 % Double Excitation Contribution (+/-): 0.1426 % / 0.7965 % ||T1||/||T2|| : 10.2704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.795224 | | 2 1 | 2 5 | 126 | | 0.540890 | | 2 1 | 3 5 | 127 | | -0.239415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025489 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028546 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5377 % Double Excitation Contribution (+/-): 0.2238 % / 1.2385 % ||T1||/||T2|| : 8.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.569980 | | 2 1 | 2 5 | 126 | | 0.786812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035973 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024701 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027897 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.024829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0481 % Double Excitation Contribution (+/-): 0.4518 % / 1.5001 % ||T1||/||T2|| : 7.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.772671 | | 2 1 | 2 4 | 95 | | -0.537968 | | 2 1 | 3 4 | 96 | | 0.251991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.029964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027942 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= 0.493186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330708 8.999013 2 0.493348 13.424686 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= 0.493348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330708 8.999010 2 0.493348 13.424685 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.409868484081940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0651 % Double Excitation Contribution (+/-): 0.1421 % / 0.7928 % ||T1||/||T2|| : 10.2938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.795202 | | 2 1 | 2 5 | 126 | | 0.540955 | | 2 1 | 3 5 | 127 | | -0.239421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025391 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022094 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028443 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5473 % Double Excitation Contribution (+/-): 0.2223 % / 1.2304 % ||T1||/||T2|| : 8.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.569967 | | 2 1 | 2 5 | 126 | | 0.786873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035809 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024580 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031270 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034042 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027760 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.024733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024106 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330919 9.004758 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330919 9.004754 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 -112.572297945771169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0710 % Double Excitation Contribution (+/-): 0.1414 % / 0.7875 % ||T1||/||T2|| : 10.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.795237 | | 2 1 | 2 5 | 126 | | 0.540966 | | 2 1 | 3 5 | 127 | | -0.239397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025257 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021921 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028306 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019277 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.639773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4064286642 11.0594865368 2 0.5254784156 14.2989950596 3 0.6371954273 17.3389695888 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.496787930026827 @@ 3 2 -112.377738178725821 @@ 3 3 -112.266021166987898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8643 % Double Excitation Contribution : 6.1357 % ||T1||/||T2|| : 3.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.916243 | | 3 1 | 2 5 | 126 | | 0.262287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.062041 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.068068 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.074244 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.094690 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193767 Printed all double excitations greater than 0.049541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1520 % Double Excitation Contribution : 4.8480 % ||T1||/||T2|| : 4.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.279277 | | 3 1 | 2 5 | 126 | | 0.909347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.058370 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.082728 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.050456 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.074288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6101 % Double Excitation Contribution : 7.3899 % ||T1||/||T2|| : 3.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.821483 | | 3 1 | 2 4 | 95 | | 0.417157 | | 3 1 | 3 4 | 96 | | -0.215350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.082376 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.060362 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060236 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064617 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192468 Printed all double excitations greater than 0.054369 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= 0.637195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406432 11.059590 2 0.525482 14.299097 3 0.637193 17.338909 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.266023385358324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8643 % Double Excitation Contribution : 6.1357 % ||T1||/||T2|| : 3.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.916242 | | 3 1 | 2 5 | 126 | | 0.262289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.062041 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.068068 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.074244 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.094690 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193767 Printed all double excitations greater than 0.049541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1520 % Double Excitation Contribution : 4.8480 % ||T1||/||T2|| : 4.4303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.279273 | | 3 1 | 2 5 | 126 | | 0.909347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.058370 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.082728 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.050455 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.074287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6101 % Double Excitation Contribution : 7.3899 % ||T1||/||T2|| : 3.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.821482 | | 3 1 | 2 4 | 95 | | 0.417156 | | 3 1 | 3 4 | 96 | | -0.215349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.082376 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.060362 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060236 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064617 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192468 Printed all double excitations greater than 0.054369 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= 0.525482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406625 11.064832 2 0.525677 14.304390 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= 0.525677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406625 11.064825 2 0.525676 14.304383 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.377540177929731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9035 % Double Excitation Contribution : 6.0965 % ||T1||/||T2|| : 3.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.916395 | | 3 1 | 2 5 | 126 | | 0.262456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061728 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067759 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.073721 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.094314 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193808 Printed all double excitations greater than 0.049382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1869 % Double Excitation Contribution : 4.8131 % ||T1||/||T2|| : 4.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.279329 | | 3 1 | 2 5 | 126 | | 0.909489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045118 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.058128 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.082413 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.049985 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.073845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043878 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406816 11.070038 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406816 11.070031 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.496400435592491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9410 % Double Excitation Contribution : 6.0590 % ||T1||/||T2|| : 3.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.916576 | | 3 1 | 2 5 | 126 | | 0.262507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061433 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067463 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.073243 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.093964 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193846 Printed all double excitations greater than 0.049230 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.600376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3305589659 8.9949670247 2 0.4931860154 13.4202741509 3 0.5989466475 16.2981673458 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.572657628392236 @@ 3 2 -112.410030578919702 @@ 3 3 -112.304269946799593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0609 % Double Excitation Contribution (+/-): 0.1426 % / 0.7965 % ||T1||/||T2|| : 10.2704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.795223 | | 3 1 | 2 5 | 126 | | 0.540890 | | 3 1 | 3 5 | 127 | | -0.239415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025489 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028546 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5377 % Double Excitation Contribution (+/-): 0.2238 % / 1.2385 % ||T1||/||T2|| : 8.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.569983 | | 3 1 | 2 5 | 126 | | 0.786809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024701 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035973 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.024829 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0481 % Double Excitation Contribution (+/-): 0.4518 % / 1.5001 % ||T1||/||T2|| : 7.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.772671 | | 3 1 | 2 4 | 95 | | -0.537968 | | 3 1 | 3 4 | 96 | | 0.251991 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.029964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027942 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= 0.598947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330560 8.994997 2 0.493186 13.420284 3 0.598942 16.298046 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.304274420533346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0609 % Double Excitation Contribution (+/-): 0.1426 % / 0.7965 % ||T1||/||T2|| : 10.2704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.795224 | | 3 1 | 2 5 | 126 | | 0.540890 | | 3 1 | 3 5 | 127 | | -0.239415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025489 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028546 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5377 % Double Excitation Contribution (+/-): 0.2238 % / 1.2385 % ||T1||/||T2|| : 8.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.569980 | | 3 1 | 2 5 | 126 | | 0.786812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024701 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035973 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.024829 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0481 % Double Excitation Contribution (+/-): 0.4518 % / 1.5001 % ||T1||/||T2|| : 7.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.772671 | | 3 1 | 2 4 | 95 | | -0.537968 | | 3 1 | 3 4 | 96 | | 0.251991 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.029964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027942 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= 0.493186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330708 8.999013 2 0.493348 13.424686 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= 0.493348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330708 8.999010 2 0.493348 13.424685 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.409868484081485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0651 % Double Excitation Contribution (+/-): 0.1421 % / 0.7928 % ||T1||/||T2|| : 10.2938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.795202 | | 3 1 | 2 5 | 126 | | 0.540955 | | 3 1 | 3 5 | 127 | | -0.239421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025391 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022094 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028443 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5473 % Double Excitation Contribution (+/-): 0.2223 % / 1.2304 % ||T1||/||T2|| : 8.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.569967 | | 3 1 | 2 5 | 126 | | 0.786873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024580 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035809 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031270 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034042 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.024733 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024106 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330919 9.004758 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330919 9.004754 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 -112.572297945771183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0710 % Double Excitation Contribution (+/-): 0.1414 % / 0.7875 % ||T1||/||T2|| : 10.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.795237 | | 3 1 | 2 5 | 126 | | 0.540966 | | 3 1 | 3 5 | 127 | | -0.239397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025257 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021921 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028306 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019277 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.729872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6304872152 17.1564298510 2 0.6309098164 17.1679294161 3 0.7233217482 19.6825859966 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.272729379124385 @@ 4 2 -112.272306777867954 @@ 4 3 -112.179894846114976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6080 % Double Excitation Contribution : 4.3920 % ||T1||/||T2|| : 4.6657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.558337 | | 2 3 | 2 1 | 113 | | 0.360257 | | 3 2 | 1 1 | 81 | | -0.558337 | | 3 2 | 2 1 | 82 | | -0.360257 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008826 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008826 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021860 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014613 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021860 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014613 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011147 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020429 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010102 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017944 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010866 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011463 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011147 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020429 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010102 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017944 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010866 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011463 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020429 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017944 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011463 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011147 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010102 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010866 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020429 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017944 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011463 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011147 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010102 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010866 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013830 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011108 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.016029 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014243 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011128 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024722 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013684 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013830 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013345 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016112 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015032 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033979 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013376 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027219 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009065 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009889 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020664 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016361 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021120 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009201 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018308 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016361 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016119 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013830 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013345 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016112 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015032 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033979 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013376 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027219 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009065 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009889 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012130 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011108 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009958 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011120 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010005 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009870 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011120 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.016029 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014243 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011128 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033979 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.011020 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031672 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008661 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013650 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018308 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016361 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016119 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013830 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011108 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033979 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.011020 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031672 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008661 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013650 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012130 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011108 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009958 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.010005 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009870 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024722 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013684 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020664 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016361 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021120 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.008383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8385 % Double Excitation Contribution : 8.1615 % ||T1||/||T2|| : 3.3545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.552815 | | 2 3 | 2 1 | 113 | | 0.348587 | | 3 2 | 1 1 | 81 | | 0.552815 | | 3 2 | 2 1 | 82 | | 0.348587 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096792 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.088542 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.088542 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6068 % Double Excitation Contribution : 10.3932 % ||T1||/||T2|| : 2.9363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.927299 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.134492 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.104728 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.104728 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.091913 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076618 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.082926 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.065569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.189322 Printed all double excitations greater than 0.064477 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= 0.723322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630494 17.156625 2 0.630920 17.168205 3 0.723338 19.683018 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.179878956859241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6097 % Double Excitation Contribution : 4.3903 % ||T1||/||T2|| : 4.6666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.558346 | | 2 3 | 2 1 | 113 | | 0.360255 | | 3 2 | 1 1 | 81 | | -0.558346 | | 3 2 | 2 1 | 82 | | -0.360255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008824 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008824 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021853 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014607 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021853 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014607 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011146 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020425 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010101 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017943 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010865 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011462 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011146 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020425 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010101 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017943 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010865 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011462 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020425 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017943 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011462 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011146 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010101 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010865 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020425 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017943 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011462 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011146 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010101 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010865 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013829 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011109 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.016021 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014236 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011125 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024708 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013680 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013829 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013342 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016107 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015029 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033967 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013374 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027213 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009064 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009888 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020658 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016358 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021116 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009200 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018304 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016358 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016115 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013829 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013342 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016107 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015029 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033967 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013374 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027213 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009064 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009888 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012126 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011109 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009956 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011119 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010002 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009869 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011119 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.016021 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014236 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011125 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033967 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.011020 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031667 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008662 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013649 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018304 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016358 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016115 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013829 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011109 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033967 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.011020 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031667 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008662 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013649 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012126 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011109 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009956 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.010002 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009869 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024708 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013680 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020658 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016358 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021116 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.008381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8393 % Double Excitation Contribution : 8.1607 % ||T1||/||T2|| : 3.3547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.552825 | | 2 3 | 2 1 | 113 | | 0.348583 | | 3 2 | 1 1 | 81 | | 0.552825 | | 3 2 | 2 1 | 82 | | 0.348583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096781 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.088534 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.088534 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191666 Printed all double excitations greater than 0.057134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6056 % Double Excitation Contribution : 10.3944 % ||T1||/||T2|| : 2.9361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.927307 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.134505 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.104740 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.104740 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.091922 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076618 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.082926 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.065570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.189320 Printed all double excitations greater than 0.064481 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= 0.630920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630583 17.159030 2 0.631103 17.173198 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= 0.631103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630583 17.159028 2 0.631103 17.173191 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.272113427794210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6353 % Double Excitation Contribution : 4.3647 % ||T1||/||T2|| : 4.6809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.558438 | | 2 3 | 2 1 | 113 | | 0.360302 | | 3 2 | 1 1 | 81 | | -0.558438 | | 3 2 | 2 1 | 82 | | -0.360302 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008798 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008798 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021751 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014523 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021751 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014523 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011135 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020349 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010087 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017889 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010853 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011439 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011135 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020349 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010087 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017889 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010853 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011439 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020349 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017889 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011439 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011135 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010087 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010853 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020349 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017889 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011439 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011135 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010087 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010853 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013778 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011073 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015893 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014146 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011101 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024497 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013590 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013778 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013288 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016043 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.014997 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033764 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013328 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027116 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009046 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009881 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020561 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016303 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021066 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009191 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018211 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016303 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016072 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013778 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013288 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016043 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014997 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033764 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013328 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027116 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009046 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009881 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012068 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011073 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009924 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011088 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009977 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009857 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011088 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015893 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014146 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011101 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033764 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.010978 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031568 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008650 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013638 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018211 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016303 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016072 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013778 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011073 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033764 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.010978 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031568 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008650 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013638 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012068 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011073 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009924 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.009977 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009857 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024497 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013590 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020561 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016303 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021066 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.008357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9317 % Double Excitation Contribution : 8.0683 % ||T1||/||T2|| : 3.3755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.553106 | | 2 3 | 2 1 | 113 | | 0.348829 | | 3 2 | 1 1 | 81 | | 0.553106 | | 3 2 | 2 1 | 82 | | 0.348829 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.095586 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.087715 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.087715 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.065823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.191762 Printed all double excitations greater than 0.056809 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.630583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630583 17.159034 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.272633666991794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6353 % Double Excitation Contribution : 4.3647 % ||T1||/||T2|| : 4.6809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.558438 | | 2 3 | 2 1 | 113 | | 0.360302 | | 3 2 | 1 1 | 81 | | -0.558438 | | 3 2 | 2 1 | 82 | | -0.360302 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008798 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008798 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021751 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014523 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021751 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014523 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011135 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020349 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010087 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017889 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010853 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011439 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011135 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020349 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010087 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017889 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010853 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011439 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020349 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017889 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011439 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011135 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010087 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010853 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020349 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017889 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011439 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011135 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010087 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010853 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013778 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011073 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015893 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014146 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011101 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024497 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013590 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013778 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013288 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016043 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.014997 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033764 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013328 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027116 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009046 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009881 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020561 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016303 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021066 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009191 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018211 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016303 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016072 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013778 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013288 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016043 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014997 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033764 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013328 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027116 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009046 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009881 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012068 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011073 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009924 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011088 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009977 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009857 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011088 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015893 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014146 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011101 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033764 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.010978 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031568 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008650 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013638 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018211 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016303 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016072 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013778 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011073 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033764 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.010978 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031568 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008650 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013638 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012068 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011073 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009924 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.009977 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009857 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024497 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013590 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020561 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016303 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021066 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.008357 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.718802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6026389073 16.3986388462 2 0.6225475790 16.9403813604 3 0.7156403045 19.4735632824 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.300577686985903 @@ 4 2 -112.280669015305051 @@ 4 3 -112.187576289757516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8639 % Double Excitation Contribution (+/-): 0.2287 % / 0.9073 % ||T1||/||T2|| : 9.3285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.539919 | | 2 3 | 2 1 | 113 | | 0.379096 | | 3 2 | 1 1 | 81 | | 0.539919 | | 3 2 | 2 1 | 82 | | 0.379096 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007932 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005603 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007932 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005603 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004443 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005684 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005050 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005539 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005389 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008176 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004760 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004272 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007135 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005196 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004417 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008176 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004272 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007135 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004417 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005389 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004760 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005196 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005050 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005684 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005539 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004443 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004929 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005354 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006890 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007436 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004843 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006585 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005189 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007972 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010854 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006712 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006453 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006720 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006728 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006457 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005278 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007174 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005439 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007030 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011952 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008693 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011438 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005125 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004561 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010135 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006454 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010190 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007775 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007797 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008287 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004531 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006720 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006728 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006457 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005278 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007174 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005439 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007030 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011952 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011438 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004561 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004725 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006476 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005567 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005197 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005261 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008693 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005125 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005304 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005115 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006890 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007436 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004843 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006585 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005189 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015942 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005023 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015612 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004762 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006481 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007775 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007797 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008287 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004531 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005354 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015942 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005023 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015612 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004762 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006481 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004725 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006476 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005567 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005197 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005261 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005304 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005115 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007972 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010854 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006712 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006453 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010135 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006454 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.004263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6139 % Double Excitation Contribution (+/-): 0.2717 % / 2.1144 % ||T1||/||T2|| : 6.3961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.561084 | | 2 3 | 2 1 | 113 | | -0.367188 | | 3 2 | 1 1 | 81 | | 0.561084 | | 3 2 | 2 1 | 82 | | 0.367188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.049684 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045632 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.045632 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.197600 Printed all double excitations greater than 0.030894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5550 % Double Excitation Contribution (+/-): 0.1779 % / 1.2671 % ||T1||/||T2|| : 8.2587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.978900 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032067 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040991 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.029331 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.029311 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.029311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024041 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= 0.715640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602637 16.398576 2 0.622547 16.940357 3 0.715641 19.473593 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.187575200324304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8639 % Double Excitation Contribution (+/-): 0.2287 % / 0.9073 % ||T1||/||T2|| : 9.3285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.539919 | | 2 3 | 2 1 | 113 | | 0.379096 | | 3 2 | 1 1 | 81 | | 0.539919 | | 3 2 | 2 1 | 82 | | 0.379096 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007932 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005603 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007932 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005603 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004443 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005684 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005050 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005539 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005389 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008177 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004760 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004272 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007135 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005196 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004417 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008177 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004272 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007135 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004417 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005389 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004760 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005196 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005050 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005684 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005539 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004443 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004929 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005354 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006890 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007436 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004843 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006585 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005189 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007972 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010854 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006712 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006453 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006720 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006728 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006457 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005278 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007174 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005439 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007030 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011952 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008693 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011438 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005125 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004561 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010135 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006454 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010190 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007775 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007797 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008287 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004531 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006720 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006728 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006457 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005278 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007174 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005439 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007030 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011952 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011438 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004561 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004725 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006476 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005567 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005197 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005261 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008693 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005125 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005304 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005115 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006890 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007436 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004843 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006585 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005189 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015942 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005023 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015612 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004762 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006481 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007775 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007797 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008287 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004531 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005354 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015942 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005023 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015612 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004762 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006481 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004725 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006476 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005567 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005197 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005261 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005304 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005115 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007972 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010854 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006712 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006453 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010135 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006454 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.004263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6139 % Double Excitation Contribution (+/-): 0.2717 % / 2.1144 % ||T1||/||T2|| : 6.3961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.561084 | | 2 3 | 2 1 | 113 | | -0.367188 | | 3 2 | 1 1 | 81 | | 0.561084 | | 3 2 | 2 1 | 82 | | 0.367188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.049684 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045632 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.045632 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.197600 Printed all double excitations greater than 0.030894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5550 % Double Excitation Contribution (+/-): 0.1779 % / 1.2671 % ||T1||/||T2|| : 8.2587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.978900 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032067 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040991 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.029331 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.029311 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.029311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024041 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= 0.622547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602690 16.400039 2 0.622740 16.945617 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= 0.622740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602690 16.400042 2 0.622740 16.945618 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.280476558617750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8704 % Double Excitation Contribution (+/-): 0.2273 % / 0.9023 % ||T1||/||T2|| : 9.3555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.539955 | | 2 3 | 2 1 | 113 | | 0.379112 | | 3 2 | 1 1 | 81 | | 0.539955 | | 3 2 | 2 1 | 82 | | 0.379112 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007909 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005575 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007909 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005575 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004439 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005670 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005033 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005526 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005383 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008147 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004753 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004261 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007116 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005190 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004410 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008147 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004261 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007116 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004410 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005383 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004753 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005190 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005033 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005670 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005526 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004439 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004916 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005338 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006825 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007380 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004804 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006543 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005177 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007897 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010764 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006673 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006414 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006695 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006705 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006433 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005255 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007146 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005426 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007015 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011868 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008656 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011397 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005109 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004558 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010089 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006431 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010166 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007735 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007767 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008265 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004515 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006695 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006705 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006433 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005255 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007146 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005426 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007015 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011868 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011397 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004558 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004706 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006449 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005551 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005184 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005246 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008656 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005109 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005292 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005108 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006825 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007380 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004804 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006543 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005177 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015846 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005009 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015566 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004757 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006476 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007735 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007767 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008265 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004515 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005338 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015846 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005009 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015566 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004757 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006476 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004706 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006449 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005551 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005184 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005246 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005292 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005108 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007897 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010764 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006673 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006414 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010089 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006431 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.004251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6417 % Double Excitation Contribution (+/-): 0.2698 % / 2.0885 % ||T1||/||T2|| : 6.4346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.561165 | | 2 3 | 2 1 | 113 | | -0.367272 | | 3 2 | 1 1 | 81 | | 0.561165 | | 3 2 | 2 1 | 82 | | 0.367272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.049050 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045203 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.045203 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.035098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.030713 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.602690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602705 16.400431 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.300511811240582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8716 % Double Excitation Contribution (+/-): 0.2270 % / 0.9014 % ||T1||/||T2|| : 9.3606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.539958 | | 2 3 | 2 1 | 113 | | 0.379123 | | 3 2 | 1 1 | 81 | | 0.539958 | | 3 2 | 2 1 | 82 | | 0.379123 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007902 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005570 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007902 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005570 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004437 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005667 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005030 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005524 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005381 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008141 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004752 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004260 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007112 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005189 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004408 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008141 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004260 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007112 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004408 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005381 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004752 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005189 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005030 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005667 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005524 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004437 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004915 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005336 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006816 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007372 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004798 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006536 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005174 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007886 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010750 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006667 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006408 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006690 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006702 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006429 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005251 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007141 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005423 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007012 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011854 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008648 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011389 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005105 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004556 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010082 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006427 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010162 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007729 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007762 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008262 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004511 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006690 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006702 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006429 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005251 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007141 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005423 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007012 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011854 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011389 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004556 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004703 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006443 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005548 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005182 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005243 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008648 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005105 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005291 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005107 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006816 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007372 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004798 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006536 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005174 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015831 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005006 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015555 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004755 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006473 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007729 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007762 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008262 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004511 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005336 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015831 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005006 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015555 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004755 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006473 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004703 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006443 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005548 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005182 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005243 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005291 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005107 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007886 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010750 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006667 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006408 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010082 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006427 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.004249 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4560181234 Total MP2 energy: -112.8801834237 Total CC2 energy: -112.8827350957 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4548742 | 12.37776 | 99833.346 | 96.39 | | ^1A1 | 2 | 0.4983195 | 13.55996 | 109368.491 | 97.38 | | ^1A1 | 3 | 0.6395612 | 17.40334 | 140367.449 | 96.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4245841 | 11.55352 | 93185.446 | 99.26 | | ^3A1 | 2 | 0.4615381 | 12.55909 | 101295.904 | 99.17 | | ^3A1 | 3 | 0.5788651 | 15.75172 | 127046.197 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4130889 | 11.24072 | 90662.542 | 96.49 | | ^1B1 | 2 | 0.5296462 | 14.41241 | 116243.908 | 97.12 | | ^1B1 | 3 | 0.6349381 | 17.27755 | 139352.812 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3331616 | 9.06579 | 73120.514 | 99.44 | | ^3B1 | 2 | 0.4986867 | 13.56996 | 109449.080 | 99.14 | | ^3B1 | 3 | 0.5977043 | 16.26436 | 131180.936 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4130889 | 11.24072 | 90662.542 | 96.49 | | ^1B2 | 2 | 0.5296462 | 14.41241 | 116243.908 | 97.12 | | ^1B2 | 3 | 0.6349381 | 17.27755 | 139352.812 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3331616 | 9.06579 | 73120.514 | 99.44 | | ^3B2 | 2 | 0.4986867 | 13.56996 | 109449.080 | 99.14 | | ^3B2 | 3 | 0.5977043 | 16.26436 | 131180.936 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6371656 | 17.33816 | 139841.682 | 97.17 | | ^1A2 | 2 | 0.6444336 | 17.53593 | 141436.815 | 96.78 | | ^1A2 | 3 | 0.7379731 | 20.08127 | 161966.365 | 96.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6084213 | 16.55599 | 133533.034 | 99.21 | | ^3A2 | 2 | 0.6368192 | 17.32873 | 139765.659 | 98.98 | | ^3A2 | 3 | 0.7242384 | 19.70753 | 158951.959 | 99.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4278608970 2 ^1A1 -112.3844155819 3 ^1A1 -112.2431739338 1 ^3A1 -112.4581509601 2 ^3A1 -112.4211969913 3 ^3A1 -112.3038700241 1 ^1B1 -112.4696461560 2 ^1B1 -112.3530888759 3 ^1B1 -112.2477969580 1 ^3B1 -112.5495735148 2 ^3B1 -112.3840483901 3 ^3B1 -112.2850307671 1 ^1B2 -112.4696461560 2 ^1B2 -112.3530888759 3 ^1B2 -112.2477969580 1 ^3B2 -112.5495735148 2 ^3B2 -112.3840483901 3 ^3B2 -112.2850307671 1 ^1A2 -112.2455695040 2 ^1A2 -112.2383015427 3 ^1A2 -112.1447620308 1 ^3A2 -112.2743138194 2 ^3A2 -112.2459158896 3 ^3A2 -112.1584966770 Total SCF energy: -112.4560181234 Total RSTAR energy: -112.8827350957 Total CCSD energy: -112.8901937747 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4538914 | 12.35101 | 99617.648 | 95.11 | | ^1A1 | 2 | 0.4951228 | 13.47298 | 108666.891 | 96.00 | | ^1A1 | 3 | 0.6390461 | 17.38933 | 140254.414 | 94.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4238877 | 11.53457 | 93032.592 | 99.03 | | ^3A1 | 2 | 0.4607229 | 12.53691 | 101116.982 | 98.92 | | ^3A1 | 3 | 0.5726503 | 15.58261 | 125682.206 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4098099 | 11.15150 | 89942.881 | 94.95 | | ^1B1 | 2 | 0.5286253 | 14.38463 | 116019.835 | 96.06 | | ^1B1 | 3 | 0.6397725 | 17.40910 | 140413.841 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3321088 | 9.03714 | 72889.462 | 99.22 | | ^3B1 | 2 | 0.4962275 | 13.50304 | 108909.341 | 98.81 | | ^3B1 | 3 | 0.6003757 | 16.33705 | 131767.235 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4098099 | 11.15150 | 89942.881 | 94.95 | | ^1B2 | 2 | 0.5286253 | 14.38463 | 116019.835 | 96.06 | | ^1B2 | 3 | 0.6397725 | 17.40910 | 140413.841 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3321088 | 9.03714 | 72889.462 | 99.22 | | ^3B2 | 2 | 0.4962275 | 13.50304 | 108909.341 | 98.81 | | ^3B2 | 3 | 0.6003757 | 16.33705 | 131767.235 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6330071 | 17.22500 | 138928.999 | 96.43 | | ^1A2 | 2 | 0.6352864 | 17.28702 | 139429.236 | 94.13 | | ^1A2 | 3 | 0.7298717 | 19.86082 | 160188.325 | 93.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6036626 | 16.42649 | 132488.620 | 99.07 | | ^3A2 | 2 | 0.6269737 | 17.06082 | 137604.810 | 98.31 | | ^3A2 | 3 | 0.7188020 | 19.55960 | 157758.793 | 98.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4363023672 2 ^1A1 -112.3950709829 3 ^1A1 -112.2511476399 1 ^3A1 -112.4663060942 2 ^3A1 -112.4294709020 3 ^3A1 -112.3175435015 1 ^1B1 -112.4803838525 2 ^1B1 -112.3615685074 3 ^1B1 -112.2504212342 1 ^3B1 -112.5580849469 2 ^3B1 -112.3939663004 3 ^3B1 -112.2898180715 1 ^1B2 -112.4803838525 2 ^1B2 -112.3615685074 3 ^1B2 -112.2504212342 1 ^3B2 -112.5580849469 2 ^3B2 -112.3939663004 3 ^3B2 -112.2898180715 1 ^1A2 -112.2571866722 2 ^1A2 -112.2549074240 3 ^1A2 -112.1603220550 1 ^3A2 -112.2865311974 2 ^3A2 -112.2632201200 3 ^3A2 -112.1713918195 Total SCF energy: -112.4560181234 Total RSTAR energy: -112.8901937747 Total CC3 energy: -112.9032165943 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4496255 | 12.23493 | 98681.394 | 93.97 | | ^1A1 | 2 | 0.4916650 | 13.37888 | 107907.989 | 95.32 | | ^1A1 | 3 | 0.6346600 | 17.26998 | 139291.758 | 93.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4206613 | 11.44678 | 92324.493 | 98.80 | | ^3A1 | 2 | 0.4580095 | 12.46307 | 100521.466 | 98.70 | | ^3A1 | 3 | 0.5724271 | 15.57653 | 125633.218 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4068162 | 11.07003 | 89285.826 | 93.94 | | ^1B1 | 2 | 0.5256764 | 14.30438 | 115372.637 | 95.19 | | ^1B1 | 3 | 0.6371932 | 17.33891 | 139847.743 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3309186 | 9.00475 | 72628.248 | 99.07 | | ^3B1 | 2 | 0.4933481 | 13.42468 | 108277.394 | 98.55 | | ^3B1 | 3 | 0.5989422 | 16.29805 | 131452.612 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4068162 | 11.07003 | 89285.826 | 93.94 | | ^1B2 | 2 | 0.5256764 | 14.30438 | 115372.637 | 95.19 | | ^1B2 | 3 | 0.6371932 | 17.33891 | 139847.743 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3309186 | 9.00475 | 72628.248 | 99.07 | | ^3B2 | 2 | 0.4933481 | 13.42468 | 108277.394 | 98.55 | | ^3B2 | 3 | 0.5989422 | 16.29805 | 131452.612 | 98.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6305829 | 17.15903 | 138396.954 | 95.64 | | ^1A2 | 2 | 0.6311032 | 17.17319 | 138511.134 | 91.93 | | ^1A2 | 3 | 0.7233376 | 19.68302 | 158754.260 | 89.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6027048 | 16.40043 | 132278.409 | 98.87 | | ^3A2 | 2 | 0.6227400 | 16.94562 | 136675.639 | 97.64 | | ^3A2 | 3 | 0.7156414 | 19.47359 | 157065.130 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4535910737 2 ^1A1 -112.4115516136 3 ^1A1 -112.2685566415 1 ^3A1 -112.4825552461 2 ^3A1 -112.4452070904 3 ^3A1 -112.3307895294 1 ^1B1 -112.4964004356 2 ^1B1 -112.3775401779 3 ^1B1 -112.2660233854 1 ^3B1 -112.5722979458 2 ^3B1 -112.4098684841 3 ^3B1 -112.3042744205 1 ^1B2 -112.4964004356 2 ^1B2 -112.3775401779 3 ^1B2 -112.2660233854 1 ^3B2 -112.5722979458 2 ^3B2 -112.4098684841 3 ^3B2 -112.3042744205 1 ^1A2 -112.2726336670 2 ^1A2 -112.2721134278 3 ^1A2 -112.1798789569 1 ^3A2 -112.3005118112 2 ^3A2 -112.2804765586 3 ^3A2 -112.1875752003 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 62592.561 15956.616 Date and time (Linux) : Wed Jan 22 18:28:29 2020 Host name : nazare050.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 23 minutes 19 seconds Total wall time used in DALTON: 4 hours 25 minutes 59 seconds Date and time (Linux) : Wed Jan 22 18:28:29 2020 Host name : nazare050.cluster