************************************************************************ *************** 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 14:06:33 2020 Host name : nazare013.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 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.02875826 Isotope 1 6 : 0.00000000 0.00000000 -1.37124174 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 -1.3712417416 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.058820 0.000000 1.000000 0.000000 IC 11.058820 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 45699.18 MHz ( 1.524361 cm-1) @ Nuclear repulsion energy : 20.000000000000 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 0.00261562 0.00664824 0.02217613 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.25 seconds Total CPU time used in HERMIT: 4.57 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.683928 -11.344074 -1.516637 -0.802343 -0.479996 -0.177921 Huckel EWMO eigenvalues for symmetry : 2 -0.691926 -0.331174 Huckel EWMO eigenvalues for symmetry : 3 -0.691926 -0.331174 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:06:34 2020 Host name : nazare013.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 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -112.514157419 2.21D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.005248 @ MULPOP C 0.50; O -0.50; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.717247154 6.05D-01 -2.03D-01 5 1 1 0 Virial theorem: -V/T = 2.008167 @ MULPOP C 0.23; O -0.23; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.731961336 3.24D-01 -1.47D-02 5 1 1 0 Virial theorem: -V/T = 2.003090 @ MULPOP C 0.40; O -0.40; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.736486595 6.10D-02 -4.53D-03 5 1 1 0 Virial theorem: -V/T = 2.006470 @ MULPOP C 0.32; O -0.32; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.736884653 1.62D-02 -3.98D-04 5 1 1 0 Virial theorem: -V/T = 2.006022 @ MULPOP C 0.32; O -0.32; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.736928427 7.64D-03 -4.38D-05 5 1 1 0 Virial theorem: -V/T = 2.006008 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 7 -112.736934569 1.21D-03 -6.14D-06 5 1 1 0 Virial theorem: -V/T = 2.006031 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 8 -112.736934806 2.16D-04 -2.37D-07 5 1 1 0 Virial theorem: -V/T = 2.006033 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 9 -112.736934812 1.89D-05 -6.07D-09 5 1 1 0 Virial theorem: -V/T = 2.006033 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 10 -112.736934812 2.60D-06 -5.22D-11 5 1 1 0 Virial theorem: -V/T = 2.006033 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 11 -112.736934812 5.26D-07 -7.39D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.736934811791 5.26D-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 -20.66561364 -11.42068190 -1.42948368 -0.79431653 -0.56494588 0.19442868 0.21369090 0.42871714 0.55785643 0.57180848 0.71763970 0.81595790 0.97150102 1.21631790 1.28559825 1.58521237 1.71249102 1.87536689 2.02046905 2.08963987 2.12071307 2.52332108 2.91093741 3.49977729 3.70186056 2 B1 -0.58436742 0.08170152 0.28533943 0.56903878 0.73451063 0.97885561 1.57682402 1.83836852 1.85635534 2.03545417 2.27976870 2.73054275 3.41842054 3.90018254 4.07736582 4.25143601 4.91873161 5.14433290 6.16815427 6.19983895 6.42560301 3 B2 -0.58436742 0.08170152 0.28533943 0.56903878 0.73451063 0.97885561 1.57682402 1.83836852 1.85635534 2.03545417 2.27976870 2.73054275 3.41842054 3.90018254 4.07736582 4.25143601 4.91873161 5.14433290 6.16815427 6.19983895 6.42560301 4 A2 0.55785643 1.28559825 1.71249102 2.08963987 3.70186056 3.82495931 4.19873948 5.03308703 5.79780999 6.24539938 7.38593978 9.29073619 10.01976061 11.77832542 12.11723393 21.57727921 E(LUMO) : 0.08170152 au (symmetry 3) - E(HOMO) : -0.56494588 au (symmetry 1) ------------------------------------------ gap : 0.64664740 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.529 0.922 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.736934811791 @ Nuclear repulsion: 20.000000000000 @ Electronic energy: -132.736934811791 @ Final gradient norm: 0.000000525908 Date and time (Linux) : Wed Jan 22 14:06:35 2020 Host name : nazare013.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 0.0001 1.0024 -0.0093 -0.0050 0.0009 0.0115 -0.0032 2 C :s 0.0003 0.0090 0.3773 0.6772 0.5410 -0.1895 0.2757 3 C :s 0.0005 0.0043 0.0127 0.0218 -0.0366 -1.2541 0.6967 4 C :s -0.0034 -0.0130 -0.1009 -0.0431 0.1272 0.6533 1.0245 5 C :s -0.0001 -0.0058 -0.0823 -0.1331 0.2021 6.3991 -1.3481 6 C :pz 0.0003 0.0171 0.2713 0.1084 -0.7107 0.1769 -0.0554 7 C :pz -0.0006 -0.0089 -0.0040 -0.0015 0.0025 -0.1244 0.1755 8 C :pz -0.0008 -0.0110 -0.1066 -0.0495 0.1375 1.2162 -0.1260 9 C :pz -0.0001 -0.0042 -0.0609 -0.0510 0.1158 1.2030 2.2958 10 C :dxx -0.0001 -0.0008 -0.0027 -0.0005 0.0050 0.0190 -0.0230 11 C :dyy -0.0001 -0.0008 -0.0027 -0.0005 0.0050 0.0190 -0.0230 12 C :dzz 0.0003 -0.0015 0.0073 0.0062 -0.0030 0.0184 -0.0004 13 C :dxx 0.0008 0.0025 0.0001 0.0011 -0.0096 -0.2521 0.2140 14 C :dyy 0.0008 0.0025 0.0001 0.0011 -0.0096 -0.2521 0.2140 15 C :dzz -0.0016 0.0062 0.0047 -0.0033 -0.0216 -0.2347 0.1052 16 C :dxx 0.0001 0.0009 -0.0027 0.0067 -0.0070 -0.8459 0.4744 17 C :dyy 0.0001 0.0009 -0.0027 0.0067 -0.0070 -0.8459 0.4744 18 C :dzz -0.0001 0.0009 0.0031 0.0067 -0.0050 -0.5283 0.9602 21 C :fzzz -0.0000 0.0004 0.0023 0.0014 -0.0015 -0.0015 0.0119 22 C :fxxz -0.0001 0.0005 0.0024 0.0002 -0.0054 -0.0780 0.0734 23 C :fyyz -0.0001 0.0005 0.0024 0.0002 -0.0054 -0.0780 0.0734 24 C :fzzz -0.0002 0.0007 0.0048 0.0010 -0.0042 -0.0305 0.1338 26 C :g500 -0.0001 -0.0004 -0.0005 0.0001 0.0017 0.0083 -0.0178 31 O :s 1.0019 -0.0002 -0.0091 0.0002 0.0006 -0.0255 -0.0236 32 O :s 0.0071 0.0006 0.8282 -0.4430 0.0097 -0.2854 -0.2521 33 O :s 0.0003 -0.0006 0.0078 -0.0034 0.0002 0.3270 0.3473 34 O :s -0.0022 -0.0004 -0.0219 -0.0204 0.0073 0.2078 0.1614 35 O :s -0.0027 0.0013 -0.0612 -0.0814 -0.0243 -4.2521 -4.8514 36 O :pz -0.0096 -0.0005 -0.1746 -0.6291 0.4920 -0.0210 0.1011 37 O :pz 0.0069 -0.0002 0.0083 0.0069 -0.0034 -0.0188 -0.0832 38 O :pz -0.0016 -0.0003 -0.0256 0.0179 -0.0001 0.2381 0.5327 39 O :pz 0.0021 -0.0002 0.0280 0.0396 0.0166 0.8525 1.2031 40 O :dxx -0.0007 -0.0000 0.0014 -0.0022 0.0008 0.0101 0.0102 41 O :dyy -0.0007 -0.0000 0.0014 -0.0022 0.0008 0.0101 0.0102 43 O :dxx 0.0013 -0.0000 -0.0035 -0.0012 0.0012 0.0215 0.0188 44 O :dyy 0.0013 -0.0000 -0.0035 -0.0012 0.0012 0.0215 0.0188 45 O :dzz 0.0016 -0.0002 0.0024 0.0082 -0.0034 0.0337 0.0523 46 O :dxx 0.0003 -0.0003 0.0032 -0.0052 0.0054 0.3265 0.3288 47 O :dyy 0.0003 -0.0003 0.0032 -0.0052 0.0054 0.3265 0.3288 48 O :dzz 0.0011 0.0001 0.0171 0.0111 -0.0116 0.1759 0.1641 52 O :fxxz 0.0005 0.0002 0.0041 0.0006 -0.0011 -0.0001 -0.0328 53 O :fyyz 0.0005 0.0002 0.0041 0.0006 -0.0011 -0.0001 -0.0328 54 O :fzzz 0.0004 -0.0001 0.0014 -0.0016 0.0018 0.0097 -0.0142 Orbital 8 9 10 11 12 13 14 1 C :s 0.0047 -0.0000 -0.0022 -0.0043 -0.0597 -0.0010 -0.0120 2 C :s 0.1148 0.0000 0.2815 -0.0601 -0.9254 0.2053 -0.1098 3 C :s -0.1209 -0.0000 0.6432 0.1800 3.6574 -0.1556 -0.0007 4 C :s 4.0844 0.0000 -0.8048 -2.3056 -2.4283 1.1655 6.9678 5 C :s -0.4525 -0.0000 -2.6784 -4.3269 -6.6643 1.3080 1.1620 6 C :pz 0.1232 0.0000 0.6036 -0.0524 0.1811 1.1328 -0.6476 7 C :pz -1.0935 0.0000 -0.6413 0.7780 -0.1937 0.6279 -5.3535 8 C :pz 7.3197 -0.0000 2.1427 -4.5484 1.2832 -1.7817 26.7473 9 C :pz -0.1997 0.0000 -1.8357 -2.1330 0.3432 1.5531 0.9858 10 C :dxx 0.0091 0.2026 0.0283 -0.0021 -0.0519 -0.0730 -0.0317 11 C :dyy 0.0091 -0.2026 0.0283 -0.0021 -0.0519 -0.0730 -0.0317 12 C :dzz -0.0154 0.0000 -0.0607 -0.0082 -0.0545 0.1442 0.1246 13 C :dxx -0.1009 -1.0486 -0.0156 0.0562 0.7156 0.4033 0.2006 14 C :dyy -0.1009 1.0486 -0.0156 0.0562 0.7156 0.4033 0.2006 15 C :dzz 0.2735 -0.0000 0.3110 -0.0859 0.8197 -0.8948 -0.5285 16 C :dxx 0.2291 0.6490 0.6405 -0.0461 2.1508 -0.3940 0.4073 17 C :dyy 0.2291 -0.6490 0.6405 -0.0461 2.1508 -0.3940 0.4073 18 C :dzz 1.3264 0.0000 -0.4912 -0.4866 2.3129 1.5433 3.7792 19 C :fxxz -0.0220 -0.0004 -0.0173 0.0206 0.0019 0.0236 -0.0983 20 C :fyyz -0.0220 0.0004 -0.0173 0.0206 0.0019 0.0236 -0.0983 21 C :fzzz -0.0070 -0.0000 -0.0170 -0.0016 0.0119 0.0102 -0.0690 22 C :fxxz -0.5758 0.0078 -0.2506 0.3443 -0.0613 0.2753 -2.4065 23 C :fyyz -0.5758 -0.0078 -0.2506 0.3443 -0.0613 0.2753 -2.4065 24 C :fzzz -0.4051 0.0000 -0.3743 0.2903 -0.0435 0.4390 -2.0814 25 C :g500 0.0042 0.0975 0.0131 -0.0018 -0.0113 -0.0369 -0.0192 26 C :g500 0.0084 0.0000 0.0263 -0.0035 -0.0226 -0.0738 -0.0384 27 C :g500 -0.0065 0.0979 -0.0090 0.0026 -0.0263 0.0301 0.0349 28 C :g500 0.0042 -0.0975 0.0131 -0.0018 -0.0113 -0.0369 -0.0192 29 C :g500 -0.0065 -0.0979 -0.0090 0.0026 -0.0263 0.0301 0.0349 30 C :g500 0.0041 0.0000 -0.0333 -0.0046 -0.0127 0.0912 0.1038 31 O :s 0.0336 0.0000 0.0051 0.1308 -0.0033 -0.0077 0.0150 32 O :s -0.0179 0.0000 -0.2499 0.1548 0.0220 -0.1818 0.1790 33 O :s -0.0444 -0.0000 -0.1972 -1.7352 0.1645 0.1872 0.5589 34 O :s -0.8447 0.0000 0.1842 -2.1913 0.1422 -0.5829 -0.6499 35 O :s -4.0120 0.0000 3.0538 16.7895 -3.0845 -4.5319 -16.3271 36 O :pz -0.1886 -0.0000 0.4711 0.0017 -0.1694 0.6439 0.4116 37 O :pz 0.0467 0.0000 0.2371 -0.0474 0.0136 -0.7821 -0.9091 38 O :pz 0.2489 -0.0000 -1.2190 -0.0841 -0.0096 3.6951 4.7184 39 O :pz 3.5967 -0.0000 -0.0594 -3.4721 1.5226 -0.2710 4.8139 40 O :dxx -0.0075 0.0040 -0.0068 -0.0543 0.0054 -0.0003 0.0084 41 O :dyy -0.0075 -0.0040 -0.0068 -0.0543 0.0054 -0.0003 0.0084 42 O :dzz -0.0227 -0.0000 0.0022 -0.0478 -0.0065 0.0037 -0.0290 43 O :dxx -0.0213 -0.0044 -0.0146 -0.1111 0.0057 0.0157 0.0368 44 O :dyy -0.0213 0.0044 -0.0146 -0.1111 0.0057 0.0157 0.0368 45 O :dzz 0.0706 -0.0000 -0.0200 -0.1727 0.0460 0.0113 0.1008 46 O :dxx -0.0649 0.0217 -0.1724 -1.7072 0.1660 0.0478 0.4340 47 O :dyy -0.0649 -0.0217 -0.1724 -1.7072 0.1660 0.0478 0.4340 48 O :dzz -0.5912 -0.0000 0.0194 -1.4416 0.0002 0.1461 -0.2427 49 O :fxxz 0.0070 -0.0009 0.0035 -0.0001 -0.0001 -0.0166 -0.0159 50 O :fyyz 0.0070 0.0009 0.0035 -0.0001 -0.0001 -0.0166 -0.0159 52 O :fxxz 0.0466 -0.0002 0.0847 -0.0049 -0.0103 -0.3132 -0.3728 53 O :fyyz 0.0466 0.0002 0.0847 -0.0049 -0.0103 -0.3132 -0.3728 54 O :fzzz 0.1148 0.0000 0.0824 -0.0437 0.0307 -0.3378 -0.2489 55 O :g500 -0.0002 0.0011 -0.0026 -0.0196 0.0025 0.0020 0.0075 56 O :g500 -0.0003 -0.0000 -0.0052 -0.0392 0.0049 0.0040 0.0149 57 O :g500 -0.0080 0.0010 -0.0009 -0.0357 0.0024 -0.0031 -0.0079 58 O :g500 -0.0002 -0.0011 -0.0026 -0.0196 0.0025 0.0020 0.0075 59 O :g500 -0.0080 -0.0010 -0.0009 -0.0357 0.0024 -0.0031 -0.0079 60 O :g500 -0.0131 0.0000 0.0016 -0.0130 -0.0051 -0.0026 -0.0222 Orbital 15 10 C :dxx 0.0643 11 C :dyy -0.0643 13 C :dxx -0.3688 14 C :dyy 0.3688 16 C :dxx 0.2668 17 C :dyy -0.2668 22 C :fxxz -0.0803 23 C :fyyz 0.0803 25 C :g500 0.0313 27 C :g500 0.0360 28 C :g500 -0.0313 29 C :g500 -0.0360 40 O :dxx -0.0385 41 O :dyy 0.0385 43 O :dxx 0.1161 44 O :dyy -0.1161 46 O :dxx -0.5211 47 O :dyy 0.5211 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4059 -0.6844 -0.5655 -0.2298 0.1154 -1.1911 0.2044 2 C :px 0.0014 -0.1338 1.0411 -0.0714 0.0996 -2.9421 -0.0765 3 C :px 0.0504 0.6418 -4.7798 0.4446 -0.2742 12.5267 1.1504 4 C :px 0.0344 -0.6522 1.9158 0.9908 0.7480 -1.2146 0.4524 5 C :dxz -0.0075 0.0036 0.0090 -0.0130 0.4070 0.0532 0.3407 6 C :dxz -0.0281 0.0122 -0.0653 0.1019 -2.0901 -0.3260 -2.1646 7 C :dxz -0.0293 0.0021 0.0203 0.3138 1.9872 0.2896 1.7148 8 C :fxxx -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010 9 C :fxyy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010 10 C :fxzz -0.0034 -0.0034 0.0260 0.0017 -0.0011 -0.0668 -0.0006 11 C :fxxx -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523 12 C :fxyy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523 13 C :fxzz -0.0090 -0.0701 0.4895 0.0339 0.1557 -1.3425 0.1973 14 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763 15 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763 16 C :g500 -0.0009 -0.0005 0.0047 0.0021 0.2069 0.0301 0.2247 17 O :px -0.8076 0.4643 0.0609 0.6462 -0.2010 -0.1137 -0.0113 18 O :px 0.0087 0.1025 -0.0045 -1.2219 0.2363 0.2052 -0.1090 19 O :px -0.0092 -0.3907 -0.0068 4.6772 -0.9147 -0.7524 0.4454 20 O :px -0.0079 0.3629 0.0070 -2.5595 -1.1984 -0.0272 -1.6310 21 O :dxz 0.0039 0.0015 0.0023 0.0020 -0.0006 0.0048 0.0581 22 O :dxz 0.0075 0.0067 0.0118 -0.0293 -0.0456 -0.0185 -0.1326 23 O :dxz 0.0250 -0.0026 0.0143 0.1792 0.2210 0.0712 1.6602 24 O :fxxx -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067 25 O :fxyy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067 26 O :fxzz -0.0010 0.0012 0.0005 -0.0164 0.0046 -0.0003 0.0007 27 O :fxxx 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657 28 O :fxyy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657 29 O :fxzz -0.0034 0.0468 -0.0004 -0.5524 0.0544 0.0688 -0.1852 32 O :g500 0.0011 0.0001 -0.0002 0.0025 0.0041 0.0037 0.0157 Orbital 8 9 10 11 1 C :px -0.0959 0.0000 -0.0287 1.0194 2 C :px 0.0513 -0.0000 0.1540 -2.5336 3 C :px -0.5373 0.0000 -0.4199 11.6718 4 C :px -0.1609 -0.0000 0.5546 -1.3095 5 C :dxz 0.7487 0.0000 0.5870 0.0698 6 C :dxz -4.5548 -0.0000 -3.5965 -0.3652 7 C :dxz 0.6897 0.0000 1.0249 0.0247 8 C :fxxx 0.0080 0.0231 0.0084 -0.0943 9 C :fxyy 0.0080 -0.0694 0.0084 -0.0943 10 C :fxzz -0.0070 -0.0000 -0.0338 -0.1042 11 C :fxxx 0.0717 -0.2140 -0.0877 -1.7007 12 C :fxyy 0.0717 0.6419 -0.0877 -1.7007 13 C :fxzz 0.0598 -0.0000 0.6199 -1.6840 14 C :g500 0.3863 -0.0010 0.2943 0.0320 15 C :g500 0.3863 0.0031 0.2943 0.0320 16 C :g500 0.3800 0.0000 0.3347 0.0212 17 O :px 0.5938 0.0000 -0.3532 0.1090 18 O :px 2.9028 -0.0000 -2.2336 0.5492 19 O :px -10.6312 0.0000 7.9824 -1.9019 20 O :px 1.1203 -0.0000 -1.3515 0.2227 21 O :dxz -0.0176 0.0000 -0.0209 0.0006 22 O :dxz 0.0648 -0.0000 0.0665 0.0264 23 O :dxz -0.6031 -0.0000 -0.0265 -0.1838 24 O :fxxx 0.0476 0.0011 -0.0375 0.0084 25 O :fxyy 0.0476 -0.0032 -0.0375 0.0084 26 O :fxzz 0.0379 -0.0000 -0.0269 0.0012 27 O :fxxx 1.2264 -0.0102 -0.9281 0.2129 28 O :fxyy 1.2264 0.0306 -0.9281 0.2129 29 O :fxzz 1.2544 -0.0000 -1.1076 0.2646 32 O :g500 -0.0005 0.0000 0.0103 -0.0019 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4059 -0.6844 -0.5655 -0.2298 0.1154 -1.1911 0.2044 2 C :py 0.0014 -0.1338 1.0411 -0.0714 0.0996 -2.9421 -0.0765 3 C :py 0.0504 0.6418 -4.7798 0.4446 -0.2742 12.5267 1.1504 4 C :py 0.0344 -0.6522 1.9158 0.9908 0.7480 -1.2146 0.4524 5 C :dyz -0.0075 0.0036 0.0090 -0.0130 0.4070 0.0532 0.3407 6 C :dyz -0.0281 0.0122 -0.0653 0.1019 -2.0901 -0.3260 -2.1646 7 C :dyz -0.0293 0.0021 0.0203 0.3138 1.9872 0.2896 1.7148 8 C :fxxy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010 9 C :fyyy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010 10 C :fyzz -0.0034 -0.0034 0.0260 0.0017 -0.0011 -0.0668 -0.0006 11 C :fxxy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523 12 C :fyyy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523 13 C :fyzz -0.0090 -0.0701 0.4895 0.0339 0.1557 -1.3425 0.1973 14 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763 15 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763 16 C :g500 -0.0009 -0.0005 0.0047 0.0021 0.2069 0.0301 0.2247 17 O :py -0.8076 0.4643 0.0609 0.6462 -0.2010 -0.1137 -0.0113 18 O :py 0.0087 0.1025 -0.0045 -1.2219 0.2363 0.2052 -0.1090 19 O :py -0.0092 -0.3907 -0.0068 4.6772 -0.9147 -0.7524 0.4454 20 O :py -0.0079 0.3629 0.0070 -2.5595 -1.1984 -0.0272 -1.6310 21 O :dyz 0.0039 0.0015 0.0023 0.0020 -0.0006 0.0048 0.0581 22 O :dyz 0.0075 0.0067 0.0118 -0.0293 -0.0456 -0.0185 -0.1326 23 O :dyz 0.0250 -0.0026 0.0143 0.1792 0.2210 0.0712 1.6602 24 O :fxxy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067 25 O :fyyy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067 26 O :fyzz -0.0010 0.0012 0.0005 -0.0164 0.0046 -0.0003 0.0007 27 O :fxxy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657 28 O :fyyy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657 29 O :fyzz -0.0034 0.0468 -0.0004 -0.5524 0.0544 0.0688 -0.1852 32 O :g500 0.0011 0.0001 -0.0002 0.0025 0.0041 0.0037 0.0157 Orbital 8 9 10 11 1 C :py -0.0959 0.0000 -0.0287 1.0194 2 C :py 0.0513 -0.0000 0.1540 -2.5336 3 C :py -0.5373 0.0000 -0.4199 11.6718 4 C :py -0.1609 -0.0000 0.5546 -1.3095 5 C :dyz 0.7487 -0.0000 0.5870 0.0698 6 C :dyz -4.5548 0.0000 -3.5965 -0.3652 7 C :dyz 0.6897 0.0000 1.0249 0.0247 8 C :fxxy 0.0080 -0.0694 0.0084 -0.0943 9 C :fyyy 0.0080 0.0231 0.0084 -0.0943 10 C :fyzz -0.0070 0.0000 -0.0338 -0.1042 11 C :fxxy 0.0717 0.6419 -0.0877 -1.7007 12 C :fyyy 0.0717 -0.2140 -0.0877 -1.7007 13 C :fyzz 0.0598 -0.0000 0.6199 -1.6840 14 C :g500 0.3863 0.0031 0.2943 0.0320 15 C :g500 0.3863 -0.0010 0.2943 0.0320 16 C :g500 0.3800 -0.0000 0.3347 0.0212 17 O :py 0.5938 0.0000 -0.3532 0.1090 18 O :py 2.9028 -0.0000 -2.2336 0.5492 19 O :py -10.6312 0.0000 7.9824 -1.9019 20 O :py 1.1203 -0.0000 -1.3515 0.2227 21 O :dyz -0.0176 0.0000 -0.0209 0.0006 22 O :dyz 0.0648 -0.0000 0.0665 0.0264 23 O :dyz -0.6031 -0.0000 -0.0265 -0.1838 24 O :fxxy 0.0476 -0.0032 -0.0375 0.0084 25 O :fyyy 0.0476 0.0011 -0.0375 0.0084 26 O :fyzz 0.0379 -0.0000 -0.0269 0.0012 27 O :fxxy 1.2264 0.0306 -0.9281 0.2129 28 O :fyyy 1.2264 -0.0102 -0.9281 0.2129 29 O :fyzz 1.2544 -0.0000 -1.1076 0.2646 32 O :g500 -0.0005 0.0000 0.0103 -0.0019 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4053 -0.1287 -1.1569 0.0594 1.5003 -2.2367 0.0781 2 C :dxy 2.0973 0.7375 6.9680 -0.3534 -6.5966 10.3653 -0.2941 3 C :dxy -1.2980 -0.5337 -1.1867 0.3025 0.6024 -0.8959 0.2648 4 C :fxyz 0.0009 -0.0184 0.0040 -0.1128 -0.0552 -0.0657 0.0164 5 C :fxyz -0.0156 0.1606 0.0099 1.1757 0.3392 0.3325 0.3320 6 C :g500 -0.1951 -0.0625 -0.5957 0.0298 0.7337 -1.0581 0.0354 7 C :g500 -0.1951 -0.0625 -0.5957 0.0298 0.7337 -1.0581 0.0354 8 C :g500 -0.1958 -0.0720 -0.5985 0.0387 0.6416 -1.1636 0.0685 9 O :dxy -0.0080 0.0770 -0.0117 -0.0151 0.0141 -0.0010 0.0252 10 O :dxy 0.0088 -0.2322 0.0605 0.0423 -0.3737 -0.2040 0.8691 11 O :dxy -0.0434 1.0421 -0.1009 -0.7323 0.0593 -0.0265 -0.9485 12 O :fxyz 0.0018 -0.0013 0.0022 -0.0044 -0.0570 -0.0460 -0.0435 13 O :fxyz 0.0004 0.0013 -0.0354 -0.0003 0.7236 0.6598 0.5472 14 O :g500 -0.0022 0.0138 -0.0037 0.0040 -0.0021 -0.0065 0.0398 15 O :g500 -0.0022 0.0138 -0.0037 0.0040 -0.0021 -0.0065 0.0398 16 O :g500 -0.0021 0.0144 -0.0009 -0.0082 0.0019 -0.0050 0.0445 Orbital 8 9 10 1 C :dxy -0.0000 0.3198 -0.0431 2 C :dxy 0.0000 -1.6336 0.2087 3 C :dxy -0.0000 0.0098 0.0845 4 C :fxyz 0.0000 -0.2307 -1.1605 5 C :fxyz -0.0000 -0.3180 0.7358 6 C :g500 -0.2886 0.2691 -0.0522 7 C :g500 0.2886 0.2691 -0.0522 8 C :g500 0.0000 -0.5420 0.2048 9 O :dxy -0.0000 0.0514 0.0323 10 O :dxy 0.0000 -0.0121 -0.0707 11 O :dxy -0.0000 0.3222 -0.3092 12 O :fxyz 0.0000 0.0517 0.0006 13 O :fxyz 0.0000 -0.7181 0.1828 14 O :g500 -0.0041 0.0307 0.0213 15 O :g500 0.0041 0.0307 0.0213 16 O :g500 0.0000 -0.0384 -0.0409 Total CPU time used in SIRIUS : 2.62 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 14:06:35 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -113.2137226019748795 Iter. 1: Coupled cluster CC2 energy : -113.2123300375044863 Iter. 2: Coupled cluster CC2 energy : -113.2244767588285868 Iter. 3: Coupled cluster CC2 energy : -113.2304980714233267 Iter. 4: Coupled cluster CC2 energy : -113.2302638005274531 Iter. 5: Coupled cluster CC2 energy : -113.2301492783200416 Iter. 6: Coupled cluster CC2 energy : -113.2301803218529557 Iter. 7: Coupled cluster CC2 energy : -113.2301823065680964 Iter. 8: Coupled cluster CC2 energy : -113.2301800442632640 Iter. 9: Coupled cluster CC2 energy : -113.2301799710795507 Iter. 10: Coupled cluster CC2 energy : -113.2301799677542391 CC2 energy converged to within 0.10D-07 is -113.230179967754 Final 2-norm of the CC vector function: 3.10147143D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7369348118 Total MP2 energy: -113.2137226020 Total CC2 energy: -113.2301799678 +--------------------------------------------+ ! 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.276 Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no.221 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3059907854 8.3264328254 2 0.4000251193 10.8852372136 3 0.4875747822 13.2675847284 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.924189182384950 @@ 1 2 -112.830154848500769 @@ 1 3 -112.742605185596886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2236 % Double Excitation Contribution : 4.7764 % ||T1||/||T2|| : 4.4650 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 | | 0.660121 | | 3 3 | 1 1 | 307 | | -0.660121 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082635 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.050493 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082635 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.050493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2158 % Double Excitation Contribution : 7.7842 % ||T1||/||T2|| : 3.4419 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 | | 0.273188 | | 2 2 | 1 1 | 276 | | 0.601544 | | 3 3 | 1 1 | 307 | | 0.601544 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.088959 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.147175 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.088959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.192058 Printed all double excitations greater than 0.055800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6604 % Double Excitation Contribution : 5.3396 % ||T1||/||T2|| : 4.2105 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 | | 0.808301 | | 1 1 | 2 5 | 222 | | 0.435471 | | 2 2 | 1 1 | 276 | | -0.194881 | | 3 3 | 1 1 | 307 | | -0.194881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.050067 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.071642 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.071642 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.051295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194587 Printed all double excitations greater than 0.046215 -------------------------- 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.276 Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no.221 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417744202 6.5790166410 2 0.2701765966 7.3518791753 3 0.4459722532 12.1355223301 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.988405547523939 @@ 1 2 -112.960003371129972 @@ 1 3 -112.784207714508369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.6679 % / 0.5618 % ||T1||/||T2|| : 8.9623 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 | | 0.664418 | | 3 3 | 1 1 | 307 | | 0.664418 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.055692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5781 % Double Excitation Contribution (+/-): 0.2899 % / 1.1319 % ||T1||/||T2|| : 8.3265 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 | | -0.667677 | | 3 3 | 1 1 | 307 | | 0.667677 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.065234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.5130 % / 1.0416 % ||T1||/||T2|| : 7.9578 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 | | 0.955163 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.029958 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.038226 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.029958 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.038226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 ******************************************************************************* -------------------------- 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.156 Start vector guessed from diagonal ... selected element no.157 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2726281753 7.4185900244 2 0.4702630947 12.7965097491 3 0.5119333330 13.9304146145 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.957551792459626 @@ 2 2 -112.759916873074232 @@ 2 3 -112.718246634741419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2461 % Double Excitation Contribution : 4.7539 % ||T1||/||T2|| : 4.4761 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 | | 0.924230 | | 2 1 | 2 5 | 126 | | 0.231878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.053547 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.080431 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.097015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195188 Printed all double excitations greater than 0.043607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9038 % Double Excitation Contribution : 9.0962 % ||T1||/||T2|| : 3.1613 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 | | 0.890158 | | 2 1 | 2 4 | 95 | | 0.196915 | | 2 1 | 1 5 | 125 | | 0.193677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.060786 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.143952 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.113871 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.064592 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.190687 Printed all double excitations greater than 0.060320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0437 % Double Excitation Contribution : 5.9563 % ||T1||/||T2|| : 3.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.943146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.125068 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.067319 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.103380 | | 2 1 1 1 | 19 13 4 5 | 112 233 | 52544 | -0.055406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193952 Printed all double excitations greater than 0.048811 ******************************************************************************* -------------------------- 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.156 Start vector guessed from diagonal ... selected element no.157 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2043349424 5.5602366241 2 0.4007483292 10.9049167581 3 0.4980901954 13.5537236796 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.025845025393437 @@ 2 2 -112.829431638526160 @@ 2 3 -112.732089772305002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0736 % Double Excitation Contribution (+/-): 0.2646 % / 0.6618 % ||T1||/||T2|| : 10.3416 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 | | 0.940593 | | 2 1 | 2 5 | 126 | | 0.288078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.023497 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.030997 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.023475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6456 % Double Excitation Contribution (+/-): 0.6649 % / 1.6895 % ||T1||/||T2|| : 6.4400 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 | | 0.931145 | | 2 1 | 2 4 | 95 | | 0.285030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.036705 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039971 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035872 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.035086 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.047536 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.039819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1896 % Double Excitation Contribution (+/-): 0.5395 % / 1.2709 % ||T1||/||T2|| : 7.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.927134 | | 1 2 | 2 1 | 157 | | 0.206886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.054500 | | 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | 0.028179 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | -0.042413 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.048682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026911 ******************************************************************************* -------------------------- 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.172 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2726281753 7.4185900244 2 0.4702630947 12.7965097491 3 0.5119333330 13.9304146145 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.957551792459626 @@ 3 2 -112.759916873074232 @@ 3 3 -112.718246634741391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2461 % Double Excitation Contribution : 4.7539 % ||T1||/||T2|| : 4.4761 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 | | 0.924230 | | 3 1 | 2 5 | 126 | | 0.231878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.053547 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.097015 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.080431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195188 Printed all double excitations greater than 0.043607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9038 % Double Excitation Contribution : 9.0962 % ||T1||/||T2|| : 3.1613 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 | | 0.890158 | | 3 1 | 2 4 | 95 | | 0.196915 | | 3 1 | 1 5 | 125 | | 0.193677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.064592 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.113871 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.143952 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.060786 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.190687 Printed all double excitations greater than 0.060320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0437 % Double Excitation Contribution : 5.9563 % ||T1||/||T2|| : 3.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.943146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.103380 | | 3 1 1 1 | 18 37 2 5 | 49 257 | 57905 | -0.055406 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.125068 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.067319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193952 Printed all double excitations greater than 0.048811 ******************************************************************************* -------------------------- 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.172 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2043349424 5.5602366241 2 0.4007483292 10.9049167581 3 0.4980901954 13.5537236796 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.025845025393437 @@ 3 2 -112.829431638526160 @@ 3 3 -112.732089772304974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0736 % Double Excitation Contribution (+/-): 0.2646 % / 0.6618 % ||T1||/||T2|| : 10.3416 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 | | 0.940593 | | 3 1 | 2 5 | 126 | | 0.288078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.023475 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.030997 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.023497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6456 % Double Excitation Contribution (+/-): 0.6649 % / 1.6895 % ||T1||/||T2|| : 6.4400 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 | | 0.931145 | | 3 1 | 2 4 | 95 | | 0.285030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039819 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.047536 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035872 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039971 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.035086 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.036705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1896 % Double Excitation Contribution (+/-): 0.5395 % / 1.2709 % ||T1||/||T2|| : 7.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.927134 | | 1 3 | 2 1 | 173 | | 0.206886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.048682 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.054500 | | 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | 0.028179 | | 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | 0.042413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026911 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2946970267 8.0191140188 2 0.3059910498 8.3264400222 3 0.5880974717 16.0029462542 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.935482941065288 @@ 4 2 -112.924188917907813 @@ 4 3 -112.642082496097601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7066 % Double Excitation Contribution : 5.2934 % ||T1||/||T2|| : 4.2298 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 | | -0.657129 | | 3 2 | 1 1 | 81 | | 0.657140 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.073608 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.073607 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.073607 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.073608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.194635 Printed all double excitations greater than 0.046015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8009 % Double Excitation Contribution : 6.1991 % ||T1||/||T2|| : 3.8899 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 | | 0.655170 | | 3 2 | 1 1 | 81 | | 0.655174 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.078661 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.078658 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.085380 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.193702 Printed all double excitations greater than 0.049796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7867 % Double Excitation Contribution : 7.2133 % ||T1||/||T2|| : 3.5865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.648087 | | 3 2 | 2 1 | 82 | | 0.648075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.096350 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.089777 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.089775 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.096348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.192652 Printed all double excitations greater than 0.053715 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2701753004 7.3518439036 2 0.2935190518 7.9870596913 3 0.5875899660 15.9891363225 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.960004667340115 @@ 4 2 -112.936660915962051 @@ 4 3 -112.642590001762429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5780 % Double Excitation Contribution (+/-): 0.2900 % / 1.1320 % ||T1||/||T2|| : 8.3261 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 | | 0.667684 | | 3 2 | 1 1 | 81 | | 0.667673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030919 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030919 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034315 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2514 % Double Excitation Contribution (+/-): 0.3253 % / 1.4233 % ||T1||/||T2|| : 7.4960 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 | | -0.669545 | | 3 2 | 1 1 | 81 | | 0.669551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034007 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.034006 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.040855 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6390 % Double Excitation Contribution (+/-): 0.6325 % / 1.7285 % ||T1||/||T2|| : 6.4308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.665573 | | 3 2 | 2 1 | 82 | | 0.665567 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.034334 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.047810 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.044421 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.034334 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.044420 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.047809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030731 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 : -113.2301799677542391 Iter. 1: Coupled cluster CCSD energy : -113.1890490111237710 Iter. 2: Coupled cluster CCSD energy : -113.2030326839159784 Iter. 3: Coupled cluster CCSD energy : -113.2073740818812269 Iter. 4: Coupled cluster CCSD energy : -113.2075740699349495 Iter. 5: Coupled cluster CCSD energy : -113.2075636451600786 Iter. 6: Coupled cluster CCSD energy : -113.2074814782109087 Iter. 7: Coupled cluster CCSD energy : -113.2074490468465200 Iter. 8: Coupled cluster CCSD energy : -113.2074455855288022 Iter. 9: Coupled cluster CCSD energy : -113.2074430095236721 Iter. 10: Coupled cluster CCSD energy : -113.2074434019238254 Iter. 11: Coupled cluster CCSD energy : -113.2074429454756483 Iter. 12: Coupled cluster CCSD energy : -113.2074429221528362 Iter. 13: Coupled cluster CCSD energy : -113.2074429095592620 Iter. 14: Coupled cluster CCSD energy : -113.2074429121518619 CCSD energy converged to within 0.10D-07 is -113.207442912152 Final 2-norm of the CC vector function: 9.74750861D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7369348118 Total RSTAR energy: -113.2301799678 Total CCSD energy: -113.2074429122 +--------------------------------------------+ ! 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 0.2819332569 7.6717941754 2 0.4206006703 11.4451264383 3 0.4971312006 13.5276281029 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.925509655238272 @@ 1 2 -112.786842241859347 @@ 1 3 -112.710311711528860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3039 % Double Excitation Contribution : 6.6961 % ||T1||/||T2|| : 3.7328 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 | | 0.651942 | | 3 3 | 1 1 | 307 | | -0.651942 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.100928 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.063695 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.100928 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.063695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5493 % Double Excitation Contribution : 7.4507 % ||T1||/||T2|| : 3.5244 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 | | 0.332422 | | 1 1 | 5 5 | 225 | | 0.214977 | | 2 2 | 1 1 | 276 | | 0.583432 | | 3 3 | 1 1 | 307 | | 0.583432 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.090470 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.096870 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.090470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.192405 Printed all double excitations greater than 0.054592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2514 % Double Excitation Contribution : 6.7486 % ||T1||/||T2|| : 3.7172 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 | | 0.761773 | | 1 1 | 2 5 | 222 | | 0.432319 | | 2 2 | 1 1 | 276 | | -0.258346 | | 3 3 | 1 1 | 307 | | -0.258346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.053121 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.059433 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.059433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193134 Printed all double excitations greater than 0.051956 -------------------------- 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 0.2215859013 6.0296590947 2 0.2517972278 6.8517511098 3 0.4514009227 12.2832439397 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.985857010891721 @@ 1 2 -112.955645684310667 @@ 1 3 -112.756041989473573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7934 % Double Excitation Contribution (+/-): 0.5668 % / 0.6399 % ||T1||/||T2|| : 9.0485 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 | | 0.663847 | | 3 3 | 1 1 | 307 | | 0.663847 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.050108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5103 % Double Excitation Contribution (+/-): 0.1971 % / 1.2926 % ||T1||/||T2|| : 8.1320 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 | | -0.666758 | | 3 3 | 1 1 | 307 | | 0.666758 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.068127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2613 % Double Excitation Contribution (+/-): 0.3340 % / 1.4047 % ||T1||/||T2|| : 7.5176 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 | | 0.946136 | | 1 1 | 5 5 | 225 | | 0.216604 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.033118 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026542 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.033118 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026372 ******************************************************************************* -------------------------- 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 0.2699289313 7.3451398603 2 0.4617033445 12.5635870993 3 0.5082033820 13.8289174836 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.937513980803502 @@ 2 2 -112.745739567610158 @@ 2 3 -112.699239530179668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7463 % Double Excitation Contribution : 5.2537 % ||T1||/||T2|| : 4.2467 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 | | 0.922559 | | 2 1 | 2 5 | 126 | | 0.238438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.052664 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066576 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.098565 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.047825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.194675 Printed all double excitations greater than 0.045842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1888 % Double Excitation Contribution : 18.8112 % ||T1||/||T2|| : 2.0775 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 | | 0.843472 | | 2 1 | 2 4 | 95 | | 0.183625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.285845 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.143026 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.148898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.180210 Printed all double excitations greater than 0.086744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5944 % Double Excitation Contribution : 6.4056 % ||T1||/||T2|| : 3.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.934468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.124509 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.072398 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.076662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.193488 Printed all double excitations greater than 0.050618 ******************************************************************************* -------------------------- 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 0.1982541485 5.3947698060 2 0.4001636660 10.8890072615 3 0.4915319782 13.3752655104 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.009188763652944 @@ 2 2 -112.807279246184152 @@ 2 3 -112.715910933946375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9190 % Double Excitation Contribution (+/-): 0.1932 % / 0.8878 % ||T1||/||T2|| : 9.5658 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 | | 0.936727 | | 2 1 | 2 5 | 126 | | 0.295447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.031249 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.024787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4715 % Double Excitation Contribution (+/-): 0.3750 % / 2.1535 % ||T1||/||T2|| : 6.2088 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 | | 0.926988 | | 2 1 | 2 4 | 95 | | 0.281193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.068843 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.039090 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.049364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3213 % Double Excitation Contribution (+/-): 0.2968 % / 1.3819 % ||T1||/||T2|| : 7.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.914040 | | 1 2 | 2 1 | 157 | | 0.287563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.055196 | | 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | 0.029557 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.037665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025913 ******************************************************************************* -------------------------- 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 0.2699289313 7.3451398603 2 0.4617033445 12.5635870993 3 0.5082033820 13.8289174836 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.937513980803502 @@ 3 2 -112.745739567610158 @@ 3 3 -112.699239530179682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7463 % Double Excitation Contribution : 5.2537 % ||T1||/||T2|| : 4.2467 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 | | 0.922559 | | 3 1 | 2 5 | 126 | | 0.238438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.052664 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.098565 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066576 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.047825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.194675 Printed all double excitations greater than 0.045842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1888 % Double Excitation Contribution : 18.8112 % ||T1||/||T2|| : 2.0775 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 | | 0.843472 | | 3 1 | 2 4 | 95 | | 0.183625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.143026 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.285845 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.148898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.180210 Printed all double excitations greater than 0.086744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5944 % Double Excitation Contribution : 6.4056 % ||T1||/||T2|| : 3.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.934468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.076662 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.124509 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.072398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.193488 Printed all double excitations greater than 0.050618 ******************************************************************************* -------------------------- 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 0.1982541485 5.3947698060 2 0.4001636660 10.8890072615 3 0.4915319782 13.3752655104 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.009188763652944 @@ 3 2 -112.807279246184152 @@ 3 3 -112.715910933946390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9190 % Double Excitation Contribution (+/-): 0.1932 % / 0.8878 % ||T1||/||T2|| : 9.5658 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 | | 0.936727 | | 3 1 | 2 5 | 126 | | 0.295447 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.031249 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.024787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4715 % Double Excitation Contribution (+/-): 0.3750 % / 2.1535 % ||T1||/||T2|| : 6.2088 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 | | 0.926988 | | 3 1 | 2 4 | 95 | | 0.281193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039090 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.068843 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.049364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3213 % Double Excitation Contribution (+/-): 0.2968 % / 1.3819 % ||T1||/||T2|| : 7.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.914040 | | 1 3 | 2 1 | 173 | | 0.287563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.037665 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.055196 | | 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | 0.029557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025913 ******************************************************************************* -------------------------- 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 0.2772394480 7.5440691382 2 0.2819327822 7.6717812587 3 0.5877576479 15.9936991782 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.930203464134337 @@ 4 2 -112.925510129919218 @@ 4 3 -112.619685264295228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6710 % Double Excitation Contribution : 6.3290 % ||T1||/||T2|| : 3.8471 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 | | -0.652627 | | 3 2 | 1 1 | 81 | | 0.652626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.083393 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.083393 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.083393 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.083393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.193568 Printed all double excitations greater than 0.050315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1975 % Double Excitation Contribution : 8.8025 % ||T1||/||T2|| : 3.2188 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 | | 0.644544 | | 3 2 | 1 1 | 81 | | 0.644544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.094243 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.094243 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.105329 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.105329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6204 % Double Excitation Contribution : 7.3796 % ||T1||/||T2|| : 3.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.645902 | | 3 2 | 2 1 | 82 | | 0.645892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.090131 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.069537 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.069538 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.090132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.192479 Printed all double excitations greater than 0.054331 ******************************************************************************* -------------------------- 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 0.2517977466 6.8517652251 2 0.2710684117 7.3761466985 3 0.5860777469 15.9479867476 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.955645165584073 @@ 4 2 -112.936374500432450 @@ 4 3 -112.621365165259746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5103 % Double Excitation Contribution (+/-): 0.1971 % / 1.2926 % ||T1||/||T2|| : 8.1320 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 | | 0.666757 | | 3 2 | 1 1 | 81 | | 0.666757 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029590 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029590 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.038538 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.038538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8317 % Double Excitation Contribution (+/-): 0.2073 % / 1.9611 % ||T1||/||T2|| : 6.7170 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 | | -0.667156 | | 3 2 | 1 1 | 81 | | 0.667156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034752 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.034752 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.049727 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8084 % Double Excitation Contribution (+/-): 0.3154 % / 1.8762 % ||T1||/||T2|| : 6.6805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.665200 | | 3 2 | 2 1 | 82 | | 0.665194 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.044996 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.037188 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.037188 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.044997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029608 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 : -113.2074429121518619 Iter. 1: Coupled cluster CC3 energy : -113.2380757358595247 Iter. 2: Coupled cluster CC3 energy : -113.2349778074918163 Iter. 3: Coupled cluster CC3 energy : -113.2359357683939436 Iter. 4: Coupled cluster CC3 energy : -113.2364142304672470 Iter. 5: Coupled cluster CC3 energy : -113.2363882729349882 Iter. 6: Coupled cluster CC3 energy : -113.2364034697366577 Iter. 7: Coupled cluster CC3 energy : -113.2364082042489031 Iter. 8: Coupled cluster CC3 energy : -113.2364077601516499 Iter. 9: Coupled cluster CC3 energy : -113.2364077534421085 CC3 energy converged to within 0.10D-07 is -113.236407753442 Final 2-norm of the CC vector function: 3.85835528D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7369348118 Total RSTAR energy: -113.2074429122 Total CC3 energy: -113.2364077534 +--------------------------------------------+ ! 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= 0.497131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2837620453 7.7215580381 2 0.4136084053 11.2548572279 3 0.4828331010 13.1385570201 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.952645708170550 @@ 1 2 -112.822799348184688 @@ 1 3 -112.753574652459434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0550 % Double Excitation Contribution : 8.9450 % ||T1||/||T2|| : 3.1905 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 | | 0.644676 | | 3 3 | 1 1 | 307 | | -0.644676 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.122501 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.080654 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.122501 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.080654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.190845 Printed all double excitations greater than 0.059816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8009 % Double Excitation Contribution : 12.1991 % ||T1||/||T2|| : 2.6828 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 | | 0.385657 | | 1 1 | 5 5 | 225 | | 0.204628 | | 2 2 | 1 1 | 276 | | 0.548743 | | 3 3 | 1 1 | 307 | | 0.548743 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.120441 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.140221 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120441 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.076479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.187404 Printed all double excitations greater than 0.069854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3619 % Double Excitation Contribution : 9.6381 % ||T1||/||T2|| : 3.0619 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 | | 0.699937 | | 1 1 | 2 5 | 222 | | 0.523174 | | 2 2 | 1 1 | 276 | | -0.235350 | | 3 3 | 1 1 | 307 | | -0.235350 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.065889 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.065889 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.062647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190118 Printed all double excitations greater than 0.062091 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= 0.482833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283814 7.722968 2 0.413595 11.254504 3 0.482936 13.141353 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= 0.482936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283814 7.722964 2 0.413596 11.254508 3 0.482935 13.141337 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.753472477215496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0755 % Double Excitation Contribution : 8.9245 % ||T1||/||T2|| : 3.1945 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 | | 0.644749 | | 3 3 | 1 1 | 307 | | -0.644749 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.122293 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.080495 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.122293 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.080495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.190867 Printed all double excitations greater than 0.059748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8612 % Double Excitation Contribution : 12.1388 % ||T1||/||T2|| : 2.6904 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 | | 0.384664 | | 1 1 | 5 5 | 225 | | 0.204612 | | 2 2 | 1 1 | 276 | | 0.549377 | | 3 3 | 1 1 | 307 | | 0.549377 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.120103 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.139527 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120103 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.076390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.187469 Printed all double excitations greater than 0.069681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3928 % Double Excitation Contribution : 9.6072 % ||T1||/||T2|| : 3.0674 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 | | 0.700443 | | 1 1 | 2 5 | 222 | | 0.523118 | | 2 2 | 1 1 | 276 | | -0.235047 | | 3 3 | 1 1 | 307 | | -0.235047 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.065827 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.065827 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.062170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.190150 Printed all double excitations greater than 0.061991 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= 0.413596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284065 7.729804 2 0.413557 11.253452 Converged root to diff. 0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.822850988124131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1785 % Double Excitation Contribution : 8.8215 % ||T1||/||T2|| : 3.2150 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 | | 0.645115 | | 3 3 | 1 1 | 307 | | -0.645115 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.121212 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.079722 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.121212 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.079722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.190975 Printed all double excitations greater than 0.059402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1373 % Double Excitation Contribution : 11.8627 % ||T1||/||T2|| : 2.7258 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 | | 0.379532 | | 1 1 | 5 5 | 225 | | 0.204777 | | 2 2 | 1 1 | 276 | | 0.552410 | | 3 3 | 1 1 | 307 | | 0.552410 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.118615 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.136557 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.118615 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.075947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.187763 Printed all double excitations greater than 0.068885 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284505 7.741773 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284504 7.741756 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.951903428452567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3471 % Double Excitation Contribution : 8.6529 % ||T1||/||T2|| : 3.2491 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 | | 0.645713 | | 3 3 | 1 1 | 307 | | -0.645713 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.119461 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.078452 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.119461 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.078452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.191151 Printed all double excitations greater than 0.058832 -------------------------- 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= 0.451401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2295898102 6.2474565359 2 0.2574045944 7.0043353168 3 0.4380363436 11.9195752426 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -113.006817943248237 @@ 1 2 -112.979003159000058 @@ 1 3 -112.798371409881170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3134 % Double Excitation Contribution (+/-): 0.9267 % / 0.7600 % ||T1||/||T2|| : 7.6347 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 | | 0.663119 | | 3 3 | 1 1 | 307 | | 0.663119 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.069198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8714 % Double Excitation Contribution (+/-): 0.2295 % / 1.8990 % ||T1||/||T2|| : 6.7809 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 | | -0.665317 | | 3 3 | 1 1 | 307 | | 0.665317 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.090170 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.030238 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.030238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6453 % Double Excitation Contribution (+/-): 0.4286 % / 1.9262 % ||T1||/||T2|| : 6.4395 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 | | 0.943613 | | 1 1 | 5 5 | 225 | | 0.209752 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039093 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032106 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.032785 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039093 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032106 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.032785 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032684 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030690 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= 0.438036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229575 6.247057 2 0.257413 7.004577 3 0.438151 11.922693 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= 0.438151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229576 6.247070 2 0.257414 7.004588 3 0.438150 11.922675 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.798257484551328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3182 % Double Excitation Contribution (+/-): 0.9223 % / 0.7595 % ||T1||/||T2|| : 7.6459 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 | | 0.663130 | | 3 3 | 1 1 | 307 | | 0.663130 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.068975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8776 % Double Excitation Contribution (+/-): 0.2293 % / 1.8931 % ||T1||/||T2|| : 6.7909 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 | | -0.665332 | | 3 3 | 1 1 | 307 | | 0.665332 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.089945 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.030160 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.030160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6480 % Double Excitation Contribution (+/-): 0.4279 % / 1.9241 % ||T1||/||T2|| : 6.4433 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 | | 0.943634 | | 1 1 | 5 5 | 225 | | 0.209762 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039050 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032106 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.032763 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039050 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032106 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.032763 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032662 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030673 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= 0.257414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229450 6.243650 2 0.257578 7.009057 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= 0.257578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229450 6.243665 2 0.257579 7.009068 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 -112.978829229965427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3766 % Double Excitation Contribution (+/-): 0.8700 % / 0.7534 % ||T1||/||T2|| : 7.7846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.663305 | | 3 3 | 1 1 | 307 | | 0.663305 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.066223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9530 % Double Excitation Contribution (+/-): 0.2275 % / 1.8195 % ||T1||/||T2|| : 6.9175 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 | | -0.665581 | | 3 3 | 1 1 | 307 | | 0.665581 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.087148 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.029139 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.029139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028615 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229437 6.243287 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -113.006971181833975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3842 % Double Excitation Contribution (+/-): 0.8634 % / 0.7524 % ||T1||/||T2|| : 7.8032 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 | | 0.663327 | | 3 3 | 1 1 | 307 | | 0.663327 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.065876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025423 ******************************************************************************* -------------------------- 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= 0.508203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2660175063 7.2387045711 2 0.4355537422 11.8520202240 3 0.5083172953 13.8320172235 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.970390247119525 @@ 2 2 -112.800854011210347 @@ 2 3 -112.728090458123290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8123 % Double Excitation Contribution : 7.1877 % ||T1||/||T2|| : 3.5934 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 | | 0.919045 | | 2 1 | 2 5 | 126 | | 0.221695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.088506 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.124700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.192678 Printed all double excitations greater than 0.053620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9410 % Double Excitation Contribution : 38.0590 % ||T1||/||T2|| : 1.2757 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 | | 0.737559 | | 2 1 | 2 4 | 95 | | 0.165458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.418591 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.214778 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.241163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.157405 Printed all double excitations greater than 0.123384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1928 % Double Excitation Contribution : 8.8072 % ||T1||/||T2|| : 3.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.916176 | | 1 2 | 2 1 | 157 | | 0.192821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.153351 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.079908 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.097193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190990 Printed all double excitations greater than 0.059354 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= 0.508317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266017 7.238688 2 0.435552 11.851968 3 0.508317 13.832018 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.728090447317740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8123 % Double Excitation Contribution : 7.1877 % ||T1||/||T2|| : 3.5934 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 | | 0.919045 | | 2 1 | 2 5 | 126 | | 0.221695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.088506 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.124700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.192678 Printed all double excitations greater than 0.053620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9410 % Double Excitation Contribution : 38.0590 % ||T1||/||T2|| : 1.2757 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 | | 0.737559 | | 2 1 | 2 4 | 95 | | 0.165459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.418591 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.214778 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.241163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.157405 Printed all double excitations greater than 0.123384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1929 % Double Excitation Contribution : 8.8071 % ||T1||/||T2|| : 3.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.916176 | | 1 2 | 2 1 | 157 | | 0.192821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.153351 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.079908 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.097193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190990 Printed all double excitations greater than 0.059354 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= 0.435552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266432 7.249991 2 0.436712 11.883530 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= 0.436712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266426 7.249829 2 0.436692 11.882992 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.799715819503703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8861 % Double Excitation Contribution : 7.1139 % ||T1||/||T2|| : 3.6134 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 | | 0.919168 | | 2 1 | 2 5 | 126 | | 0.222234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058352 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.087475 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.123646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.192755 Printed all double excitations greater than 0.053344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.5771 % Double Excitation Contribution : 37.4229 % ||T1||/||T2|| : 1.2931 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 | | 0.741315 | | 2 1 | 2 4 | 95 | | 0.165824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.415103 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.211932 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.239481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.158211 Printed all double excitations greater than 0.122348 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267314 7.273983 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267310 7.273880 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.969097560924155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0376 % Double Excitation Contribution : 6.9624 % ||T1||/||T2|| : 3.6555 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 | | 0.919427 | | 2 1 | 2 5 | 126 | | 0.223344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058088 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.085417 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.121478 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192912 Printed all double excitations greater than 0.052773 ******************************************************************************* -------------------------- 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= 0.491532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1950654516 5.3080009495 2 0.3921140608 10.6699663625 3 0.4674160308 12.7190372001 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.041342301846583 @@ 2 2 -112.844293692643689 @@ 2 3 -112.768991722639001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4594 % Double Excitation Contribution (+/-): 0.2740 % / 1.2666 % ||T1||/||T2|| : 7.9945 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 | | 0.937764 | | 2 1 | 2 5 | 126 | | 0.282912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.025608 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040383 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.030327 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7061 % Double Excitation Contribution (+/-): 0.9824 % / 5.3115 % ||T1||/||T2|| : 3.8585 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 | | 0.905999 | | 2 1 | 2 4 | 95 | | 0.273001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.067786 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.122751 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.062951 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.106713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193604 Printed all double excitations greater than 0.050175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0674 % Double Excitation Contribution (+/-): 12.3975 % / 65.5351 % ||T1||/||T2|| : 0.5321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.135069 | | 1 2 | 4 1 | 159 | | -0.096353 | | 2 1 | 1 4 | 94 | | -0.327161 | | 2 1 | 1 5 | 125 | | -0.157883 | | 2 1 | 2 5 | 126 | | 0.150654 | | 4 3 | 1 1 | 211 | | 0.096353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.435903 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.303982 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.552924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8830 Printed all single excitations greater than 0.093952 Printed all double excitations greater than 0.176559 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= 0.467416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195223 5.312290 2 0.392290 10.674763 3 0.468104 12.737761 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= 0.468104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195220 5.312203 2 0.392294 10.674863 3 0.468087 12.737286 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.768321077524945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4642 % Double Excitation Contribution (+/-): 0.2731 % / 1.2627 % ||T1||/||T2|| : 8.0071 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 | | 0.937770 | | 2 1 | 2 5 | 126 | | 0.283044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.025518 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040279 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.030275 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7826 % Double Excitation Contribution (+/-): 0.9660 % / 5.2514 % ||T1||/||T2|| : 3.8838 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 | | 0.906505 | | 2 1 | 2 4 | 95 | | 0.273125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.067060 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.121925 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.062470 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.105982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193683 Printed all double excitations greater than 0.049870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0552 % Double Excitation Contribution (+/-): 12.3974 % / 65.5475 % ||T1||/||T2|| : 0.5319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.137018 | | 1 2 | 4 1 | 159 | | -0.096607 | | 2 1 | 1 4 | 94 | | -0.324651 | | 2 1 | 1 5 | 125 | | -0.158178 | | 2 1 | 2 5 | 126 | | 0.152196 | | 4 3 | 1 1 | 211 | | 0.096607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.435612 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.303965 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.553016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8826 Printed all single excitations greater than 0.093926 Printed all double excitations greater than 0.176573 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= 0.392294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195691 5.325011 2 0.392811 10.688932 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= 0.392811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195688 5.324952 2 0.392814 10.689016 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.843593648738164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4788 % Double Excitation Contribution (+/-): 0.2706 % / 1.2506 % ||T1||/||T2|| : 8.0459 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 | | 0.937784 | | 2 1 | 2 5 | 126 | | 0.283465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.025238 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039958 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.030081 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0067 % Double Excitation Contribution (+/-): 0.9199 % / 5.0734 % ||T1||/||T2|| : 3.9605 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 | | 0.907998 | | 2 1 | 2 4 | 95 | | 0.273450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.064967 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.119450 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.061089 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.103697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193914 Printed all double excitations greater than 0.048963 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196779 5.354619 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196775 5.354518 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -113.039632832773691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5126 % Double Excitation Contribution (+/-): 0.2650 % / 1.2225 % ||T1||/||T2|| : 8.1381 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 | | 0.937800 | | 2 1 | 2 5 | 126 | | 0.284434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.024619 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039233 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.029623 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024392 ******************************************************************************* -------------------------- 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= 0.508203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2660175063 7.2387045711 2 0.4355537422 11.8520202240 3 0.5083172953 13.8320172235 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.970390247119539 @@ 3 2 -112.800854011210362 @@ 3 3 -112.728090458123276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8123 % Double Excitation Contribution : 7.1877 % ||T1||/||T2|| : 3.5934 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 | | 0.919045 | | 3 1 | 2 5 | 126 | | 0.221695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.124700 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.088506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.192678 Printed all double excitations greater than 0.053620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9410 % Double Excitation Contribution : 38.0590 % ||T1||/||T2|| : 1.2757 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 | | 0.737559 | | 3 1 | 2 4 | 95 | | 0.165458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.214778 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.418591 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.241163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.157405 Printed all double excitations greater than 0.123384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1928 % Double Excitation Contribution : 8.8072 % ||T1||/||T2|| : 3.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.916176 | | 1 3 | 2 1 | 173 | | 0.192821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.097193 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.153351 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.079908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190990 Printed all double excitations greater than 0.059354 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= 0.508317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266017 7.238688 2 0.435552 11.851968 3 0.508317 13.832018 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.728090447317726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8123 % Double Excitation Contribution : 7.1877 % ||T1||/||T2|| : 3.5934 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 | | 0.919045 | | 3 1 | 2 5 | 126 | | 0.221695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.124700 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.088506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.192678 Printed all double excitations greater than 0.053620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9410 % Double Excitation Contribution : 38.0590 % ||T1||/||T2|| : 1.2757 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 | | 0.737559 | | 3 1 | 2 4 | 95 | | 0.165459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.214778 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.418591 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.241163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.157405 Printed all double excitations greater than 0.123384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1929 % Double Excitation Contribution : 8.8071 % ||T1||/||T2|| : 3.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.916176 | | 1 3 | 2 1 | 173 | | 0.192821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.097193 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.153351 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.079908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190990 Printed all double excitations greater than 0.059354 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= 0.435552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266432 7.249991 2 0.436712 11.883530 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= 0.436712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266426 7.249829 2 0.436692 11.882992 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.799715819503717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8861 % Double Excitation Contribution : 7.1139 % ||T1||/||T2|| : 3.6134 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 | | 0.919168 | | 3 1 | 2 5 | 126 | | 0.222234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058352 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.123646 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.087475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.192755 Printed all double excitations greater than 0.053344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.5771 % Double Excitation Contribution : 37.4229 % ||T1||/||T2|| : 1.2931 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 | | 0.741315 | | 3 1 | 2 4 | 95 | | 0.165824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.211932 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.415103 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.239481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.158211 Printed all double excitations greater than 0.122348 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267314 7.273983 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267310 7.273880 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.969097560924169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0376 % Double Excitation Contribution : 6.9624 % ||T1||/||T2|| : 3.6555 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 | | 0.919427 | | 3 1 | 2 5 | 126 | | 0.223344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058088 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.121478 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.085417 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192912 Printed all double excitations greater than 0.052773 ******************************************************************************* -------------------------- 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= 0.491532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1950654516 5.3080009495 2 0.3921140608 10.6699663625 3 0.4674160308 12.7190372001 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.041342301846598 @@ 3 2 -112.844293692643703 @@ 3 3 -112.768991722639001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4594 % Double Excitation Contribution (+/-): 0.2740 % / 1.2666 % ||T1||/||T2|| : 7.9945 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 | | 0.937764 | | 3 1 | 2 5 | 126 | | 0.282912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.030327 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040383 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036715 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.025608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7061 % Double Excitation Contribution (+/-): 0.9824 % / 5.3115 % ||T1||/||T2|| : 3.8585 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 | | 0.905999 | | 3 1 | 2 4 | 95 | | 0.273001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.062951 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.122751 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.067786 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.106713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193604 Printed all double excitations greater than 0.050175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0674 % Double Excitation Contribution (+/-): 12.3975 % / 65.5351 % ||T1||/||T2|| : 0.5321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.135069 | | 1 3 | 4 1 | 175 | | 0.096353 | | 3 1 | 1 4 | 94 | | -0.327161 | | 3 1 | 1 5 | 125 | | -0.157883 | | 3 1 | 2 5 | 126 | | 0.150654 | | 4 2 | 1 1 | 156 | | 0.096353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.435903 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.303982 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.552924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8830 Printed all single excitations greater than 0.093952 Printed all double excitations greater than 0.176559 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= 0.467416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195223 5.312290 2 0.392290 10.674763 3 0.468104 12.737761 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= 0.468104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195220 5.312203 2 0.392294 10.674863 3 0.468087 12.737286 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.768321077524945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4642 % Double Excitation Contribution (+/-): 0.2731 % / 1.2627 % ||T1||/||T2|| : 8.0071 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 | | 0.937770 | | 3 1 | 2 5 | 126 | | 0.283044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.030275 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040279 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036603 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.025518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7826 % Double Excitation Contribution (+/-): 0.9660 % / 5.2514 % ||T1||/||T2|| : 3.8838 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 | | 0.906505 | | 3 1 | 2 4 | 95 | | 0.273125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.062470 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.121925 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.067060 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.105982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193683 Printed all double excitations greater than 0.049870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0552 % Double Excitation Contribution (+/-): 12.3974 % / 65.5475 % ||T1||/||T2|| : 0.5319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.137018 | | 1 3 | 4 1 | 175 | | 0.096607 | | 3 1 | 1 4 | 94 | | -0.324651 | | 3 1 | 1 5 | 125 | | -0.158178 | | 3 1 | 2 5 | 126 | | 0.152196 | | 4 2 | 1 1 | 156 | | 0.096607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.435612 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.303965 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.553016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8826 Printed all single excitations greater than 0.093926 Printed all double excitations greater than 0.176573 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= 0.392294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195691 5.325011 2 0.392811 10.688932 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= 0.392811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195688 5.324952 2 0.392814 10.689016 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.843593648738178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4788 % Double Excitation Contribution (+/-): 0.2706 % / 1.2506 % ||T1||/||T2|| : 8.0459 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 | | 0.937784 | | 3 1 | 2 5 | 126 | | 0.283465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.030081 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.039958 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036257 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0067 % Double Excitation Contribution (+/-): 0.9199 % / 5.0734 % ||T1||/||T2|| : 3.9605 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 | | 0.907998 | | 3 1 | 2 4 | 95 | | 0.273450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.061089 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.119450 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.064967 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.103697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193914 Printed all double excitations greater than 0.048963 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196779 5.354619 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196775 5.354518 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -113.039632832773691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5126 % Double Excitation Contribution (+/-): 0.2650 % / 1.2225 % ||T1||/||T2|| : 8.1381 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 | | 0.937800 | | 3 1 | 2 5 | 126 | | 0.284434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.029623 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.039233 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035433 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.024619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024392 ******************************************************************************* -------------------------- 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= 0.587758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2791855254 7.5970245978 2 0.2834142434 7.7120938667 3 0.5454625723 14.8427916266 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.957222228033004 @@ 4 2 -112.952993510078699 @@ 4 3 -112.690945181156181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6284 % Double Excitation Contribution : 9.3716 % ||T1||/||T2|| : 3.1097 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 | | -0.642379 | | 3 2 | 1 1 | 81 | | 0.642379 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.109149 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.109149 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.109149 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.109149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.190398 Printed all double excitations greater than 0.061226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8252 % Double Excitation Contribution : 12.1748 % ||T1||/||T2|| : 2.6858 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 | | 0.633143 | | 3 2 | 1 1 | 81 | | 0.633143 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073489 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.115512 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.115512 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.128388 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.128388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.187430 Printed all double excitations greater than 0.069785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8125 % Double Excitation Contribution : 97.1875 % ||T1||/||T2|| : 0.1701 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 | | 0.051319 | | 3 2 | 1 1 | 81 | | 0.051319 | | 4 1 | 1 5 | 65 | | -0.139435 | | 4 1 | 3 5 | 67 | | 0.041237 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.859495 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.242892 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.242892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.033541 Printed all double excitations greater than 0.197167 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= 0.545463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279302 7.600195 2 0.283580 7.716595 3 0.547041 14.885748 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= 0.547041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279297 7.600062 2 0.283573 7.716409 3 0.546983 14.884177 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.689424304956646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7226 % Double Excitation Contribution : 9.2774 % ||T1||/||T2|| : 3.1271 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 | | -0.642712 | | 3 2 | 1 1 | 81 | | 0.642712 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.108358 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.108358 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.108358 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.108358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.190497 Printed all double excitations greater than 0.060918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9305 % Double Excitation Contribution : 12.0695 % ||T1||/||T2|| : 2.6991 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 | | 0.633522 | | 3 2 | 1 1 | 81 | | 0.633522 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073069 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.114825 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.114825 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.127645 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.127645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.187543 Printed all double excitations greater than 0.069482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8468 % Double Excitation Contribution : 97.1532 % ||T1||/||T2|| : 0.1712 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 | | 0.051116 | | 3 2 | 1 1 | 81 | | 0.051116 | | 4 1 | 1 5 | 65 | | -0.140752 | | 4 1 | 3 5 | 67 | | 0.041424 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.859382 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.243172 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.243172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.033745 Printed all double excitations greater than 0.197133 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= 0.283573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279995 7.619057 2 0.284506 7.741806 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= 0.284506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279993 7.618986 2 0.284503 7.741719 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.951904803050994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2143 % Double Excitation Contribution : 8.7857 % ||T1||/||T2|| : 3.2221 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 | | -0.644470 | | 3 2 | 1 1 | 81 | | 0.644470 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.104205 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.104205 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.104205 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.104205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4687 % Double Excitation Contribution : 11.5313 % ||T1||/||T2|| : 2.7698 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 | | 0.635460 | | 3 2 | 1 1 | 81 | | 0.635460 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.070831 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.111297 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.111297 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.123821 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.123821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.188116 Printed all double excitations greater than 0.067915 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280005 7.619329 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.956402570195451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2143 % Double Excitation Contribution : 8.7857 % ||T1||/||T2|| : 3.2221 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 | | -0.644470 | | 3 2 | 1 1 | 81 | | 0.644470 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.104205 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.104205 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.104205 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.104205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059281 ******************************************************************************* -------------------------- 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= 0.586078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2573137223 7.0018625612 2 0.2733156479 7.4372971043 3 0.5014938784 13.6463426053 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.979094031096494 @@ 4 2 -112.963092105590349 @@ 4 3 -112.734913874996906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7995 % Double Excitation Contribution (+/-): 0.2311 % / 1.9694 % ||T1||/||T2|| : 6.6666 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 | | 0.665069 | | 3 2 | 1 1 | 81 | | 0.665069 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.040358 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.040358 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.052439 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.052439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.197787 Printed all double excitations greater than 0.029668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8851 % Double Excitation Contribution (+/-): 0.2551 % / 2.8599 % ||T1||/||T2|| : 5.5770 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 | | -0.664605 | | 3 2 | 1 1 | 81 | | 0.664605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.039630 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044330 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.044330 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.063326 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.063326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1626 % Double Excitation Contribution (+/-): 7.9184 % / 89.9189 % ||T1||/||T2|| : 0.1487 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 | | -0.098143 | | 3 2 | 1 1 | 81 | | 0.098143 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.240460 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.805786 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.251487 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.251487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.029412 Printed all double excitations greater than 0.197826 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= 0.501494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257367 7.003323 2 0.273566 7.444114 3 0.504860 13.737939 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= 0.504860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257379 7.003650 2 0.273575 7.444366 3 0.504731 13.734422 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= 0.504731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257379 7.003637 2 0.273575 7.444356 3 0.504736 13.734557 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.731672045924981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8464 % Double Excitation Contribution (+/-): 0.2301 % / 1.9235 % ||T1||/||T2|| : 6.7405 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 | | 0.665226 | | 3 2 | 1 1 | 81 | | 0.665226 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.039543 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.039543 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051543 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9458 % Double Excitation Contribution (+/-): 0.2534 % / 2.8008 % ||T1||/||T2|| : 5.6339 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 | | -0.664811 | | 3 2 | 1 1 | 81 | | 0.664811 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.039090 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.043567 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.043567 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.062441 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.062441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1141 % Double Excitation Contribution (+/-): 7.8947 % / 89.9912 % ||T1||/||T2|| : 0.1470 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 | | -0.097164 | | 3 2 | 1 1 | 81 | | 0.097164 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.240076 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.806397 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.252018 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.252018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.029080 Printed all double excitations greater than 0.197875 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= 0.273575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257563 7.008643 2 0.274198 7.461316 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= 0.274198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257565 7.008687 2 0.274200 7.461352 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.962208089686470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9470 % Double Excitation Contribution (+/-): 0.2276 % / 1.8254 % ||T1||/||T2|| : 6.9071 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 | | 0.665559 | | 3 2 | 1 1 | 81 | | 0.665559 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.037783 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.037783 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049590 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0782 % Double Excitation Contribution (+/-): 0.2496 % / 2.6722 % ||T1||/||T2|| : 5.7641 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 | | -0.665261 | | 3 2 | 1 1 | 81 | | 0.665261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.037903 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041908 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.041908 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060467 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.197057 Printed all double excitations greater than 0.034187 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257576 7.009001 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.978831696982908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9527 % Double Excitation Contribution (+/-): 0.2274 % / 1.8198 % ||T1||/||T2|| : 6.9171 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 | | 0.665581 | | 3 2 | 1 1 | 81 | | 0.665581 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.037681 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.037681 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049481 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028617 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7369348118 Total MP2 energy: -113.2137226020 Total CC2 energy: -113.2301799678 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3059908 | 8.32643 | 67157.214 | 95.22 | | ^1A1 | 2 | 0.4000251 | 10.88524 | 87795.365 | 92.22 | | ^1A1 | 3 | 0.4875748 | 13.26758 | 107010.295 | 94.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2417744 | 6.57902 | 53063.351 | 98.77 | | ^3A1 | 2 | 0.2701766 | 7.35188 | 59296.908 | 98.58 | | ^3A1 | 3 | 0.4459723 | 12.13552 | 97879.595 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2726282 | 7.41859 | 59834.968 | 95.25 | | ^1B1 | 2 | 0.4702631 | 12.79651 | 103210.818 | 90.90 | | ^1B1 | 3 | 0.5119333 | 13.93041 | 112356.379 | 94.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2043349 | 5.56024 | 44846.336 | 99.07 | | ^3B1 | 2 | 0.4007483 | 10.90492 | 87954.091 | 97.65 | | ^3B1 | 3 | 0.4980902 | 13.55372 | 109318.161 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2726282 | 7.41859 | 59834.968 | 95.25 | | ^1B2 | 2 | 0.4702631 | 12.79651 | 103210.818 | 90.90 | | ^1B2 | 3 | 0.5119333 | 13.93041 | 112356.379 | 94.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2043349 | 5.56024 | 44846.336 | 99.07 | | ^3B2 | 2 | 0.4007483 | 10.90492 | 87954.091 | 97.65 | | ^3B2 | 3 | 0.4980902 | 13.55372 | 109318.161 | 98.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2946970 | 8.01911 | 64678.521 | 94.71 | | ^1A2 | 2 | 0.3059910 | 8.32644 | 67157.272 | 93.80 | | ^1A2 | 3 | 0.5880975 | 16.00295 | 129072.475 | 92.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2701753 | 7.35184 | 59296.624 | 98.58 | | ^3A2 | 2 | 0.2935191 | 7.98706 | 64419.985 | 98.25 | | ^3A2 | 3 | 0.5875900 | 15.98914 | 128961.090 | 97.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9241891824 2 ^1A1 -112.8301548485 3 ^1A1 -112.7426051856 1 ^3A1 -112.9884055475 2 ^3A1 -112.9600033711 3 ^3A1 -112.7842077145 1 ^1B1 -112.9575517925 2 ^1B1 -112.7599168731 3 ^1B1 -112.7182466347 1 ^3B1 -113.0258450254 2 ^3B1 -112.8294316385 3 ^3B1 -112.7320897723 1 ^1B2 -112.9575517925 2 ^1B2 -112.7599168731 3 ^1B2 -112.7182466347 1 ^3B2 -113.0258450254 2 ^3B2 -112.8294316385 3 ^3B2 -112.7320897723 1 ^1A2 -112.9354829411 2 ^1A2 -112.9241889179 3 ^1A2 -112.6420824961 1 ^3A2 -112.9600046673 2 ^3A2 -112.9366609160 3 ^3A2 -112.6425900018 Total SCF energy: -112.7369348118 Total RSTAR energy: -113.2301799678 Total CCSD energy: -113.2074429122 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2819333 | 7.67179 | 61877.197 | 93.30 | | ^1A1 | 2 | 0.4206007 | 11.44513 | 92311.176 | 92.55 | | ^1A1 | 3 | 0.4971312 | 13.52763 | 109107.686 | 93.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2215859 | 6.02966 | 48632.484 | 98.79 | | ^3A1 | 2 | 0.2517972 | 6.85175 | 55263.103 | 98.51 | | ^3A1 | 3 | 0.4514009 | 12.28324 | 99071.050 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2699289 | 7.34514 | 59242.552 | 94.75 | | ^1B1 | 2 | 0.4617033 | 12.56359 | 101332.170 | 81.19 | | ^1B1 | 3 | 0.5082034 | 13.82892 | 111537.749 | 93.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1982541 | 5.39477 | 43511.756 | 98.92 | | ^3B1 | 2 | 0.4001637 | 10.88901 | 87825.772 | 97.47 | | ^3B1 | 3 | 0.4915320 | 13.37527 | 107878.799 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2699289 | 7.34514 | 59242.552 | 94.75 | | ^1B2 | 2 | 0.4617033 | 12.56359 | 101332.170 | 81.19 | | ^1B2 | 3 | 0.5082034 | 13.82892 | 111537.749 | 93.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1982541 | 5.39477 | 43511.756 | 98.92 | | ^3B2 | 2 | 0.4001637 | 10.88901 | 87825.772 | 97.47 | | ^3B2 | 3 | 0.4915320 | 13.37527 | 107878.799 | 98.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2772394 | 7.54407 | 60847.025 | 93.67 | | ^1A2 | 2 | 0.2819328 | 7.67178 | 61877.093 | 91.20 | | ^1A2 | 3 | 0.5877576 | 15.99370 | 128997.892 | 92.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2517977 | 6.85177 | 55263.217 | 98.51 | | ^3A2 | 2 | 0.2710684 | 7.37615 | 59492.639 | 97.83 | | ^3A2 | 3 | 0.5860777 | 15.94799 | 128629.196 | 97.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9255096552 2 ^1A1 -112.7868422419 3 ^1A1 -112.7103117115 1 ^3A1 -112.9858570109 2 ^3A1 -112.9556456843 3 ^3A1 -112.7560419895 1 ^1B1 -112.9375139808 2 ^1B1 -112.7457395676 3 ^1B1 -112.6992395302 1 ^3B1 -113.0091887637 2 ^3B1 -112.8072792462 3 ^3B1 -112.7159109339 1 ^1B2 -112.9375139808 2 ^1B2 -112.7457395676 3 ^1B2 -112.6992395302 1 ^3B2 -113.0091887637 2 ^3B2 -112.8072792462 3 ^3B2 -112.7159109339 1 ^1A2 -112.9302034641 2 ^1A2 -112.9255101299 3 ^1A2 -112.6196852643 1 ^3A2 -112.9556451656 2 ^3A2 -112.9363745004 3 ^3A2 -112.6213651653 Total SCF energy: -112.7369348118 Total RSTAR energy: -113.2074429122 Total CC3 energy: -113.2364077534 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2845043 | 7.74176 | 62441.481 | 91.35 | | ^1A1 | 2 | 0.4135568 | 11.25345 | 90765.218 | 88.14 | | ^1A1 | 3 | 0.4829353 | 13.14134 | 105992.041 | 90.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2294366 | 6.24329 | 50355.507 | 98.38 | | ^3A1 | 2 | 0.2575785 | 7.00907 | 56531.951 | 97.95 | | ^3A1 | 3 | 0.4381503 | 11.92268 | 96162.868 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2673102 | 7.27388 | 58667.805 | 93.04 | | ^1B1 | 2 | 0.4366919 | 11.88299 | 95842.800 | 62.58 | | ^1B1 | 3 | 0.5083173 | 13.83202 | 111562.752 | 91.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1967749 | 5.35452 | 43187.103 | 98.51 | | ^3B1 | 2 | 0.3928141 | 10.68902 | 86212.730 | 94.01 | | ^3B1 | 3 | 0.4680867 | 12.73729 | 102733.150 | 22.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2673102 | 7.27388 | 58667.805 | 93.04 | | ^1B2 | 2 | 0.4366919 | 11.88299 | 95842.800 | 62.58 | | ^1B2 | 3 | 0.5083173 | 13.83202 | 111562.752 | 91.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1967749 | 5.35452 | 43187.103 | 98.51 | | ^3B2 | 2 | 0.3928141 | 10.68902 | 86212.730 | 94.01 | | ^3B2 | 3 | 0.4680867 | 12.73729 | 102733.150 | 22.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2800052 | 7.61933 | 61454.034 | 91.21 | | ^1A2 | 2 | 0.2845030 | 7.74172 | 62441.180 | 88.47 | | ^1A2 | 3 | 0.5469834 | 14.88418 | 120048.990 | 2.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2575761 | 7.00900 | 56531.410 | 97.95 | | ^3A2 | 2 | 0.2741997 | 7.46135 | 60179.870 | 97.08 | | ^3A2 | 3 | 0.5047357 | 13.73456 | 110776.682 | 2.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9519034285 2 ^1A1 -112.8228509881 3 ^1A1 -112.7534724772 1 ^3A1 -113.0069711818 2 ^3A1 -112.9788292300 3 ^3A1 -112.7982574846 1 ^1B1 -112.9690975609 2 ^1B1 -112.7997158195 3 ^1B1 -112.7280904473 1 ^3B1 -113.0396328328 2 ^3B1 -112.8435936487 3 ^3B1 -112.7683210775 1 ^1B2 -112.9690975609 2 ^1B2 -112.7997158195 3 ^1B2 -112.7280904473 1 ^3B2 -113.0396328328 2 ^3B2 -112.8435936487 3 ^3B2 -112.7683210775 1 ^1A2 -112.9564025702 2 ^1A2 -112.9519048031 3 ^1A2 -112.6894243050 1 ^3A2 -112.9788316970 2 ^3A2 -112.9622080897 3 ^3A2 -112.7316720459 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 100980.313 25430.899 Date and time (Linux) : Wed Jan 22 21:10:26 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 hours 3 minutes 8 seconds Total wall time used in DALTON: 7 hours 3 minutes 53 seconds Date and time (Linux) : Wed Jan 22 21:10:26 2020 Host name : nazare013.cluster