************************************************************************ *************** 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 14:03:01 2020 Host name : nazare050.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.98589333 Isotope 1 6 : 0.00000000 0.00000000 -1.31410667 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 -1.3141066690 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.156451 0.000000 1.000000 0.000000 IC 10.156451 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 49759.41 MHz ( 1.659795 cm-1) @ Nuclear repulsion energy : 20.869565217391 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 0.00250663 0.00637123 0.02125213 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 3.66 seconds Total CPU time used in HERMIT: 3.92 seconds Total wall time used in HERMIT: 1.21 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 -20.684579 -11.345678 -1.539720 -0.800524 -0.471556 -0.162842 Huckel EWMO eigenvalues for symmetry : 2 -0.700707 -0.322393 Huckel EWMO eigenvalues for symmetry : 3 -0.700707 -0.322393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:03:02 2020 Host name : nazare050.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.61 seconds @ 1 -112.520769536 2.33D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.005896 @ MULPOP C 0.42; O -0.42; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.747335115 5.28D-01 -2.27D-01 5 1 1 0 Virial theorem: -V/T = 2.004843 @ MULPOP C 0.24; O -0.24; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.759351908 2.54D-01 -1.20D-02 5 1 1 0 Virial theorem: -V/T = 2.002580 @ MULPOP C 0.34; O -0.34; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.761988982 1.00D-01 -2.64D-03 5 1 1 0 Virial theorem: -V/T = 2.005617 @ MULPOP C 0.26; O -0.26; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.762567496 1.41D-02 -5.79D-04 5 1 1 0 Virial theorem: -V/T = 2.004634 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 6 -112.762594450 5.41D-03 -2.70D-05 5 1 1 0 Virial theorem: -V/T = 2.004663 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 7 -112.762597158 8.25D-04 -2.71D-06 5 1 1 0 Virial theorem: -V/T = 2.004680 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 8 -112.762597258 1.75D-04 -9.97D-08 5 1 1 0 Virial theorem: -V/T = 2.004682 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 9 -112.762597261 1.46D-05 -3.37D-09 5 1 1 0 Virial theorem: -V/T = 2.004682 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 10 -112.762597261 1.89D-06 -3.02D-11 5 1 1 0 Virial theorem: -V/T = 2.004682 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 11 -112.762597261 3.78D-07 -3.69D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.762597261489 3.78D-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 -20.66629598 -11.39897466 -1.46211772 -0.79728904 -0.56268904 0.19529489 0.21769534 0.42343571 0.55965687 0.60965138 0.72121533 0.82375306 1.01711822 1.20954075 1.29092750 1.60892144 1.71807108 1.88056467 2.03464722 2.11132061 2.12548482 2.53129817 3.02428627 3.51537535 3.73822312 2 B1 -0.60371871 0.09792492 0.28822701 0.56861755 0.74561529 0.98106869 1.58617165 1.85371893 1.86090200 2.05670755 2.28703437 2.77677856 3.42043294 3.91854993 4.05852278 4.35054113 4.97876818 5.17887484 6.17891193 6.20955909 6.41648986 3 B2 -0.60371871 0.09792492 0.28822701 0.56861755 0.74561529 0.98106869 1.58617165 1.85371893 1.86090200 2.05670755 2.28703437 2.77677856 3.42043294 3.91854993 4.05852278 4.35054113 4.97876818 5.17887484 6.17891193 6.20955909 6.41648986 4 A2 0.55965687 1.29092750 1.71807108 2.11132061 3.73822312 3.84036809 4.20048918 5.04128307 5.92252672 6.23864281 7.39954000 9.28224597 10.17872813 11.80652560 12.12110790 21.62224593 E(LUMO) : 0.09792492 au (symmetry 2) - E(HOMO) : -0.56268904 au (symmetry 1) ------------------------------------------ gap : 0.66061396 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.461 0.936 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.762597261489 @ Nuclear repulsion: 20.869565217391 @ Electronic energy: -133.632162478880 @ Final gradient norm: 0.000000378291 Date and time (Linux) : Wed Jan 22 14:03:03 2020 Host name : nazare050.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0001 1.0024 -0.0107 -0.0051 0.0005 0.0114 -0.0028 2 C :s 0.0004 0.0100 0.3986 0.6298 0.5702 -0.1723 0.2830 3 C :s 0.0004 0.0037 0.0120 0.0202 -0.0349 -1.1879 0.8399 4 C :s -0.0034 -0.0126 -0.1146 -0.0506 0.1309 0.8632 1.2320 5 C :s -0.0002 -0.0058 -0.0903 -0.1370 0.2094 6.2959 -1.8125 6 C :pz 0.0003 0.0165 0.2989 0.1447 -0.7127 0.1647 -0.0924 7 C :pz -0.0007 -0.0085 -0.0073 -0.0031 0.0023 -0.1196 0.1410 8 C :pz -0.0005 -0.0107 -0.1156 -0.0544 0.1470 1.3505 0.1940 9 C :pz -0.0001 -0.0041 -0.0683 -0.0591 0.1155 1.3722 2.2552 10 C :dxx -0.0001 -0.0008 -0.0032 -0.0010 0.0050 0.0171 -0.0260 11 C :dyy -0.0001 -0.0008 -0.0032 -0.0010 0.0050 0.0171 -0.0260 12 C :dzz 0.0003 -0.0014 0.0087 0.0069 -0.0036 0.0184 -0.0053 13 C :dxx 0.0007 0.0021 0.0003 0.0016 -0.0085 -0.2357 0.2417 14 C :dyy 0.0007 0.0021 0.0003 0.0016 -0.0085 -0.2357 0.2417 15 C :dzz -0.0015 0.0055 0.0027 -0.0026 -0.0186 -0.2163 0.1697 16 C :dxx 0.0001 0.0008 -0.0027 0.0063 -0.0058 -0.7975 0.5699 17 C :dyy 0.0001 0.0008 -0.0027 0.0063 -0.0058 -0.7975 0.5699 18 C :dzz -0.0001 0.0007 0.0035 0.0073 -0.0040 -0.4377 1.0849 21 C :fzzz 0.0000 0.0003 0.0025 0.0015 -0.0014 -0.0010 0.0136 22 C :fxxz -0.0002 0.0004 0.0018 -0.0003 -0.0056 -0.0820 0.0514 23 C :fyyz -0.0002 0.0004 0.0018 -0.0003 -0.0056 -0.0820 0.0514 24 C :fzzz -0.0002 0.0006 0.0044 0.0009 -0.0045 -0.0295 0.1165 26 C :g500 -0.0001 -0.0004 -0.0007 -0.0001 0.0017 0.0069 -0.0193 31 O :s 1.0019 -0.0002 -0.0093 0.0005 0.0001 -0.0284 -0.0221 32 O :s 0.0075 0.0008 0.8221 -0.4497 -0.0194 -0.3043 -0.2292 33 O :s 0.0003 -0.0006 0.0087 -0.0023 -0.0002 0.3623 0.3444 34 O :s -0.0021 -0.0003 -0.0278 -0.0279 0.0090 0.1710 0.0639 35 O :s -0.0030 0.0015 -0.0722 -0.0885 -0.0388 -4.8110 -5.0549 36 O :pz -0.0095 -0.0006 -0.1989 -0.6757 0.4505 -0.0323 0.0765 37 O :pz 0.0068 0.0000 0.0089 0.0060 -0.0035 -0.0401 -0.1122 38 O :pz -0.0015 -0.0017 -0.0178 0.0313 -0.0028 0.3691 0.7304 39 O :pz 0.0021 -0.0003 0.0339 0.0459 0.0154 0.9240 1.2342 40 O :dxx -0.0007 -0.0000 0.0012 -0.0023 0.0008 0.0113 0.0099 41 O :dyy -0.0007 -0.0000 0.0012 -0.0023 0.0008 0.0113 0.0099 43 O :dxx 0.0012 -0.0001 -0.0036 -0.0015 0.0015 0.0236 0.0185 44 O :dyy 0.0012 -0.0001 -0.0036 -0.0015 0.0015 0.0236 0.0185 45 O :dzz 0.0017 -0.0002 0.0042 0.0096 -0.0043 0.0363 0.0535 46 O :dxx 0.0003 -0.0003 0.0035 -0.0057 0.0058 0.3546 0.3170 47 O :dyy 0.0003 -0.0003 0.0035 -0.0057 0.0058 0.3546 0.3170 48 O :dzz 0.0011 0.0003 0.0175 0.0096 -0.0093 0.2002 0.1493 52 O :fxxz 0.0005 0.0003 0.0037 -0.0003 -0.0009 -0.0089 -0.0497 53 O :fyyz 0.0005 0.0003 0.0037 -0.0003 -0.0009 -0.0089 -0.0497 54 O :fzzz 0.0004 -0.0000 0.0012 -0.0023 0.0017 -0.0002 -0.0293 Orbital 8 9 10 11 12 13 14 1 C :s 0.0066 0.0000 -0.0055 -0.0058 0.0566 -0.0049 -0.0066 2 C :s 0.1135 0.0000 0.2163 -0.0845 0.9072 -0.3088 -0.0944 3 C :s -0.0059 0.0000 0.8259 0.1713 -3.6975 0.5116 -0.0410 4 C :s 4.6616 -0.0000 -0.9093 -2.6150 1.9288 -2.0767 8.6133 5 C :s -0.4614 -0.0000 -3.1447 -4.3537 6.3404 -1.5518 1.1498 6 C :pz 0.0998 -0.0000 0.5059 -0.0694 -0.2454 -1.1377 -0.6860 7 C :pz -1.1077 -0.0000 -0.7303 0.7597 0.2281 -0.2877 -5.3481 8 C :pz 7.9317 0.0000 2.4693 -4.5900 -1.8529 0.0999 27.8960 9 C :pz -0.1476 0.0000 -1.9010 -2.1191 -0.6060 -1.4062 1.0045 10 C :dxx 0.0071 -0.2030 0.0305 -0.0006 0.0604 0.0610 -0.0149 11 C :dyy 0.0071 0.2030 0.0305 -0.0006 0.0604 0.0610 -0.0149 12 C :dzz -0.0209 -0.0000 -0.0675 -0.0134 0.0463 -0.1283 0.0749 13 C :dxx -0.0887 1.0508 -0.0004 0.0512 -0.7541 -0.3114 0.0839 14 C :dyy -0.0887 -1.0508 -0.0004 0.0512 -0.7541 -0.3114 0.0839 15 C :dzz 0.3706 0.0000 0.3687 -0.0805 -0.8202 0.8819 -0.1539 16 C :dxx 0.2907 -0.6489 0.7989 -0.0887 -2.1347 0.4952 0.4981 17 C :dyy 0.2907 0.6489 0.7989 -0.0887 -2.1347 0.4952 0.4981 18 C :dzz 1.4471 0.0000 -0.4699 -0.4538 -2.5685 -1.5810 3.9114 19 C :fxxz -0.0223 0.0005 -0.0196 0.0209 -0.0026 -0.0178 -0.0975 20 C :fyyz -0.0223 -0.0005 -0.0196 0.0209 -0.0026 -0.0178 -0.0975 21 C :fzzz -0.0034 -0.0000 -0.0190 -0.0010 -0.0168 -0.0085 -0.0553 22 C :fxxz -0.6038 -0.0091 -0.2857 0.3462 0.0879 -0.1293 -2.4425 23 C :fyyz -0.6038 0.0091 -0.2857 0.3462 0.0879 -0.1293 -2.4425 24 C :fzzz -0.4295 -0.0000 -0.4248 0.2999 0.0414 -0.3309 -2.0728 25 C :g500 0.0038 -0.0977 0.0145 -0.0010 0.0148 0.0330 -0.0109 26 C :g500 0.0077 -0.0000 0.0290 -0.0019 0.0296 0.0659 -0.0218 27 C :g500 -0.0109 -0.0983 -0.0097 0.0008 0.0285 -0.0258 0.0162 28 C :g500 0.0038 0.0977 0.0145 -0.0010 0.0148 0.0330 -0.0109 29 C :g500 -0.0109 0.0983 -0.0097 0.0008 0.0285 -0.0258 0.0162 30 C :g500 0.0000 -0.0000 -0.0371 -0.0049 0.0069 -0.0894 0.0809 31 O :s 0.0306 0.0000 0.0064 0.1315 0.0049 0.0011 0.0179 32 O :s -0.0077 0.0000 -0.2520 0.1602 -0.0295 0.1946 0.2041 33 O :s 0.0153 0.0000 -0.2042 -1.7454 -0.2466 -0.1012 0.5677 34 O :s -1.0500 0.0000 0.3480 -2.2393 -0.0596 0.9737 -1.2248 35 O :s -5.0274 -0.0000 3.1007 17.2851 4.6215 4.5870 -17.7776 36 O :pz -0.2061 0.0000 0.3945 -0.0351 0.1451 -0.6898 0.3742 37 O :pz -0.0072 -0.0000 0.2930 0.0051 0.0980 0.8179 -0.8838 38 O :pz 0.6728 -0.0000 -1.5473 -0.3414 -0.6410 -4.1083 5.2139 39 O :pz 3.8391 0.0000 0.2556 -3.4233 -1.7457 0.3016 5.1764 40 O :dxx -0.0059 -0.0040 -0.0071 -0.0544 -0.0070 0.0037 0.0088 41 O :dyy -0.0059 0.0040 -0.0071 -0.0544 -0.0070 0.0037 0.0088 42 O :dzz -0.0231 0.0000 0.0014 -0.0481 0.0082 -0.0010 -0.0339 43 O :dxx -0.0171 0.0034 -0.0159 -0.1130 -0.0116 -0.0103 0.0397 44 O :dyy -0.0171 -0.0034 -0.0159 -0.1130 -0.0116 -0.0103 0.0397 45 O :dzz 0.0758 0.0000 -0.0152 -0.1700 -0.0584 0.0056 0.0857 46 O :dxx -0.0344 -0.0210 -0.1596 -1.7247 -0.2298 0.0652 0.4134 47 O :dyy -0.0344 0.0210 -0.1596 -1.7247 -0.2298 0.0652 0.4134 48 O :dzz -0.5871 0.0000 -0.0162 -1.4726 -0.0102 -0.1187 -0.3482 49 O :fxxz 0.0052 0.0008 0.0054 0.0011 0.0033 0.0190 -0.0166 50 O :fyyz 0.0052 -0.0008 0.0054 0.0011 0.0033 0.0190 -0.0166 52 O :fxxz 0.0149 0.0002 0.1092 0.0206 0.0655 0.3379 -0.3893 53 O :fyyz 0.0149 -0.0002 0.1092 0.0206 0.0655 0.3379 -0.3893 54 O :fzzz 0.0859 -0.0000 0.1174 -0.0163 0.0161 0.3745 -0.2654 55 O :g500 0.0008 -0.0011 -0.0026 -0.0198 -0.0036 -0.0011 0.0083 56 O :g500 0.0015 0.0000 -0.0053 -0.0395 -0.0073 -0.0023 0.0166 57 O :g500 -0.0085 -0.0009 -0.0009 -0.0352 -0.0014 0.0064 -0.0126 58 O :g500 0.0008 0.0011 -0.0026 -0.0198 -0.0036 -0.0011 0.0083 59 O :g500 -0.0085 0.0009 -0.0009 -0.0352 -0.0014 0.0064 -0.0126 60 O :g500 -0.0142 0.0000 0.0013 -0.0130 0.0073 0.0037 -0.0240 Orbital 15 10 C :dxx -0.0697 11 C :dyy 0.0697 13 C :dxx 0.4031 14 C :dyy -0.4031 16 C :dxx -0.2868 17 C :dyy 0.2868 22 C :fxxz 0.0730 23 C :fyyz -0.0730 25 C :g500 -0.0342 27 C :g500 -0.0398 28 C :g500 0.0342 29 C :g500 0.0398 40 O :dxx 0.0383 41 O :dyy -0.0383 43 O :dxx -0.1148 44 O :dyy 0.1148 46 O :dxx 0.5273 47 O :dyy -0.5273 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4214 -0.6505 0.5786 0.2443 0.1409 -1.1845 -0.2055 2 C :px 0.0026 -0.1586 -1.0390 0.0462 0.0953 -2.9448 -0.0791 3 C :px 0.0559 0.7439 4.7723 -0.4140 -0.1493 12.5810 -0.9152 4 C :px 0.0432 -0.7428 -1.8692 -1.0981 0.7485 -1.1850 -0.5587 5 C :dxz -0.0089 0.0033 -0.0136 0.0026 0.3982 0.0515 -0.2757 6 C :dxz -0.0288 0.0175 0.0900 -0.0771 -2.0319 -0.3161 1.7373 7 C :dxz -0.0283 -0.0077 -0.0268 -0.4209 2.0662 0.3458 -1.8047 8 C :fxxx -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021 9 C :fxyy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021 10 C :fxzz -0.0039 -0.0041 -0.0254 -0.0044 0.0005 -0.0662 -0.0088 11 C :fxxx -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071 12 C :fxyy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071 13 C :fxzz -0.0087 -0.0837 -0.4866 -0.0623 0.1759 -1.3330 -0.3473 14 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452 15 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452 16 C :g500 -0.0010 -0.0011 -0.0065 -0.0079 0.2062 0.0316 -0.2028 17 O :px -0.8048 0.4639 -0.0779 -0.6384 -0.2366 -0.1066 0.0743 18 O :px 0.0098 0.1111 -0.0089 1.1828 0.3457 0.2110 0.2115 19 O :px -0.0135 -0.4184 0.0575 -4.5057 -1.3609 -0.7759 -0.7101 20 O :px 0.0011 0.4061 -0.0647 2.6708 -1.2110 -0.1100 1.8552 21 O :dxz 0.0042 0.0015 -0.0024 -0.0037 -0.0003 0.0062 -0.0604 22 O :dxz 0.0088 0.0077 -0.0138 0.0376 -0.0422 -0.0174 0.1374 23 O :dxz 0.0255 -0.0083 -0.0129 -0.2356 0.2704 0.0992 -1.8639 24 O :fxxx -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094 25 O :fxyy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094 26 O :fxzz -0.0012 0.0012 -0.0007 0.0155 0.0055 -0.0007 0.0003 27 O :fxxx 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116 28 O :fxyy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116 29 O :fxzz -0.0028 0.0514 -0.0072 0.5453 0.0886 0.0623 0.2729 32 O :g500 0.0011 -0.0000 0.0003 -0.0040 0.0047 0.0046 -0.0200 Orbital 8 9 10 11 1 C :px 0.1001 0.0000 0.0461 1.0156 2 C :px -0.0077 0.0000 -0.1577 -2.5491 3 C :px 0.3941 -0.0000 0.4119 11.6951 4 C :px 0.1625 -0.0000 -0.5513 -1.2974 5 C :dxz -0.7447 -0.0000 -0.5641 0.0921 6 C :dxz 4.5640 0.0000 3.4081 -0.5135 7 C :dxz -0.7649 0.0000 -1.0045 0.0561 8 C :fxxx -0.0082 0.0232 -0.0093 -0.0941 9 C :fxyy -0.0082 -0.0696 -0.0093 -0.0941 10 C :fxzz 0.0084 -0.0000 0.0302 -0.1062 11 C :fxxx -0.0626 -0.2138 0.0948 -1.7050 12 C :fxyy -0.0626 0.6414 0.0948 -1.7050 13 C :fxzz -0.0563 0.0000 -0.6749 -1.6949 14 C :g500 -0.3835 -0.0012 -0.2812 0.0425 15 C :g500 -0.3835 0.0035 -0.2812 0.0425 16 C :g500 -0.3830 -0.0000 -0.3252 0.0313 17 O :px -0.6086 -0.0000 0.3178 0.1085 18 O :px -2.9887 0.0000 2.1131 0.5511 19 O :px 10.8996 -0.0000 -7.4188 -1.8635 20 O :px -1.0766 0.0000 1.2829 0.1952 21 O :dxz 0.0161 0.0000 0.0227 0.0004 22 O :dxz -0.0788 -0.0000 -0.0812 0.0302 23 O :dxz 0.5314 0.0000 0.0673 -0.2019 24 O :fxxx -0.0485 0.0010 0.0351 0.0085 25 O :fxyy -0.0485 -0.0030 0.0351 0.0085 26 O :fxzz -0.0372 -0.0000 0.0268 0.0007 27 O :fxxx -1.2584 -0.0102 0.8749 0.2132 28 O :fxyy -1.2584 0.0306 0.8749 0.2132 29 O :fxzz -1.2892 0.0000 1.0622 0.2729 32 O :g500 0.0029 0.0000 -0.0106 -0.0033 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4214 -0.6505 0.5786 0.2443 0.1409 -1.1845 -0.2055 2 C :py 0.0026 -0.1586 -1.0390 0.0462 0.0953 -2.9448 -0.0791 3 C :py 0.0559 0.7439 4.7723 -0.4140 -0.1493 12.5810 -0.9152 4 C :py 0.0432 -0.7428 -1.8692 -1.0981 0.7485 -1.1850 -0.5587 5 C :dyz -0.0089 0.0033 -0.0136 0.0026 0.3982 0.0515 -0.2757 6 C :dyz -0.0288 0.0175 0.0900 -0.0771 -2.0319 -0.3161 1.7373 7 C :dyz -0.0283 -0.0077 -0.0268 -0.4209 2.0662 0.3458 -1.8047 8 C :fxxy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021 9 C :fyyy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021 10 C :fyzz -0.0039 -0.0041 -0.0254 -0.0044 0.0005 -0.0662 -0.0088 11 C :fxxy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071 12 C :fyyy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071 13 C :fyzz -0.0087 -0.0837 -0.4866 -0.0623 0.1759 -1.3330 -0.3473 14 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452 15 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452 16 C :g500 -0.0010 -0.0011 -0.0065 -0.0079 0.2062 0.0316 -0.2028 17 O :py -0.8048 0.4639 -0.0779 -0.6384 -0.2366 -0.1066 0.0743 18 O :py 0.0098 0.1111 -0.0089 1.1828 0.3457 0.2110 0.2115 19 O :py -0.0135 -0.4184 0.0575 -4.5057 -1.3609 -0.7759 -0.7101 20 O :py 0.0011 0.4061 -0.0647 2.6708 -1.2110 -0.1100 1.8552 21 O :dyz 0.0042 0.0015 -0.0024 -0.0037 -0.0003 0.0062 -0.0604 22 O :dyz 0.0088 0.0077 -0.0138 0.0376 -0.0422 -0.0174 0.1374 23 O :dyz 0.0255 -0.0083 -0.0129 -0.2356 0.2704 0.0992 -1.8639 24 O :fxxy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094 25 O :fyyy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094 26 O :fyzz -0.0012 0.0012 -0.0007 0.0155 0.0055 -0.0007 0.0003 27 O :fxxy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116 28 O :fyyy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116 29 O :fyzz -0.0028 0.0514 -0.0072 0.5453 0.0886 0.0623 0.2729 32 O :g500 0.0011 -0.0000 0.0003 -0.0040 0.0047 0.0046 -0.0200 Orbital 8 9 10 11 1 C :py 0.1001 0.0000 0.0461 1.0156 2 C :py -0.0077 0.0000 -0.1577 -2.5491 3 C :py 0.3941 -0.0000 0.4119 11.6951 4 C :py 0.1625 -0.0000 -0.5513 -1.2974 5 C :dyz -0.7447 -0.0000 -0.5641 0.0921 6 C :dyz 4.5640 0.0000 3.4081 -0.5135 7 C :dyz -0.7649 0.0000 -1.0045 0.0561 8 C :fxxy -0.0082 -0.0696 -0.0093 -0.0941 9 C :fyyy -0.0082 0.0232 -0.0093 -0.0941 10 C :fyzz 0.0084 0.0000 0.0302 -0.1062 11 C :fxxy -0.0626 0.6414 0.0948 -1.7050 12 C :fyyy -0.0626 -0.2138 0.0948 -1.7050 13 C :fyzz -0.0563 0.0000 -0.6749 -1.6949 14 C :g500 -0.3835 0.0035 -0.2812 0.0425 15 C :g500 -0.3835 -0.0012 -0.2812 0.0425 16 C :g500 -0.3830 -0.0000 -0.3252 0.0313 17 O :py -0.6086 -0.0000 0.3178 0.1085 18 O :py -2.9887 0.0000 2.1131 0.5511 19 O :py 10.8996 -0.0000 -7.4188 -1.8635 20 O :py -1.0766 0.0000 1.2829 0.1952 21 O :dyz 0.0161 0.0000 0.0227 0.0004 22 O :dyz -0.0788 -0.0000 -0.0812 0.0302 23 O :dyz 0.5314 0.0000 0.0673 -0.2019 24 O :fxxy -0.0485 -0.0030 0.0351 0.0085 25 O :fyyy -0.0485 0.0010 0.0351 0.0085 26 O :fyzz -0.0372 -0.0000 0.0268 0.0007 27 O :fxxy -1.2584 0.0306 0.8749 0.2132 28 O :fyyy -1.2584 -0.0102 0.8749 0.2132 29 O :fyzz -1.2892 0.0000 1.0622 0.2729 32 O :g500 0.0029 0.0000 -0.0106 -0.0033 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.4060 -0.1395 -1.1579 0.0332 1.8541 -1.9550 0.0041 2 C :dxy -2.1015 0.8061 6.9695 -0.1978 -8.2237 9.1503 -0.1209 3 C :dxy 1.2978 -0.5735 -1.1747 0.3112 0.7326 -0.7961 -0.2526 4 C :fxyz -0.0011 -0.0171 0.0060 -0.1142 -0.0473 -0.0817 -0.0173 5 C :fxyz 0.0183 0.1459 -0.0058 1.2168 0.2879 0.3988 -0.4006 6 C :g500 0.1954 -0.0683 -0.5962 0.0164 0.9016 -0.9212 0.0037 7 C :g500 0.1954 -0.0683 -0.5962 0.0164 0.9016 -0.9212 0.0037 8 C :g500 0.1966 -0.0796 -0.5994 0.0324 0.8341 -1.0350 -0.0438 9 O :dxy 0.0080 0.0766 -0.0127 -0.0140 0.0126 -0.0000 -0.0262 10 O :dxy -0.0068 -0.2295 0.0673 0.0431 -0.3604 -0.3220 -0.8297 11 O :dxy 0.0421 1.0546 -0.1238 -0.7952 0.0703 0.0012 0.9997 12 O :fxyz -0.0016 -0.0011 0.0012 -0.0068 -0.0468 -0.0523 0.0522 13 O :fxyz -0.0005 -0.0012 -0.0369 0.0225 0.5960 0.7502 -0.6657 14 O :g500 0.0022 0.0134 -0.0041 0.0045 -0.0023 -0.0093 -0.0397 15 O :g500 0.0022 0.0134 -0.0041 0.0045 -0.0023 -0.0093 -0.0397 16 O :g500 0.0017 0.0150 -0.0003 -0.0095 0.0015 -0.0044 -0.0421 Orbital 8 9 10 1 C :dxy 0.0000 0.3603 -0.0253 2 C :dxy -0.0000 -1.9056 0.1101 3 C :dxy 0.0000 0.0100 0.0961 4 C :fxyz 0.0000 -0.1844 -1.1587 5 C :fxyz -0.0000 -0.4307 0.7338 6 C :g500 -0.2885 0.2973 -0.0378 7 C :g500 0.2885 0.2973 -0.0378 8 C :g500 0.0000 -0.5578 0.1982 9 O :dxy -0.0000 0.0639 0.0334 10 O :dxy 0.0000 -0.0190 -0.0554 11 O :dxy -0.0000 0.3937 -0.3219 12 O :fxyz 0.0000 0.0582 0.0090 13 O :fxyz -0.0000 -0.7971 0.1385 14 O :g500 -0.0049 0.0370 0.0230 15 O :g500 0.0049 0.0370 0.0230 16 O :g500 -0.0000 -0.0193 -0.0595 Total CPU time used in SIRIUS : 2.55 seconds Total wall time used in SIRIUS : 0.96 seconds Date and time (Linux) : Wed Jan 22 14:03:03 2020 Host name : nazare050.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 : -113.2307182739014166 Iter. 1: Coupled cluster CC2 energy : -113.2297397838740096 Iter. 2: Coupled cluster CC2 energy : -113.2396450364854701 Iter. 3: Coupled cluster CC2 energy : -113.2438427243741188 Iter. 4: Coupled cluster CC2 energy : -113.2436199328819839 Iter. 5: Coupled cluster CC2 energy : -113.2435440336957555 Iter. 6: Coupled cluster CC2 energy : -113.2435625982831766 Iter. 7: Coupled cluster CC2 energy : -113.2435637855769954 Iter. 8: Coupled cluster CC2 energy : -113.2435626805968809 Iter. 9: Coupled cluster CC2 energy : -113.2435626141895995 Iter. 10: Coupled cluster CC2 energy : -113.2435625950699745 Iter. 11: Coupled cluster CC2 energy : -113.2435625824316219 Iter. 12: Coupled cluster CC2 energy : -113.2435625954480969 Iter. 13: Coupled cluster CC2 energy : -113.2435625964557318 CC2 energy converged to within 0.10D-07 is -113.243562596456 Final 2-norm of the CC vector function: 4.43396093D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7625972615 Total MP2 energy: -113.2307182739 Total CC2 energy: -113.2435625965 +--------------------------------------------+ ! 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 0.3360674778 9.1448612596 2 0.4345872761 11.8257213426 3 0.4919021299 13.3853378496 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.907495118630010 @@ 1 2 -112.808975320361725 @@ 1 3 -112.751660466586571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6720 % Double Excitation Contribution : 4.3280 % ||T1||/||T2|| : 4.7016 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 | | -0.655818 | | 2 2 | 2 1 | 277 | | 0.203847 | | 3 3 | 1 1 | 307 | | 0.655818 | | 3 3 | 2 1 | 308 | | -0.203847 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.073969 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.047993 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.073969 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.047993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2917 % Double Excitation Contribution : 6.7083 % ||T1||/||T2|| : 3.7292 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 | | 0.442002 | | 2 2 | 1 1 | 276 | | 0.561400 | | 3 3 | 1 1 | 307 | | 0.561400 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.075295 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.124409 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.075295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.193175 Printed all double excitations greater than 0.051801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8438 % Double Excitation Contribution : 5.1562 % ||T1||/||T2|| : 4.2888 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 | | 0.717829 | | 1 1 | 2 5 | 222 | | 0.495335 | | 2 2 | 1 1 | 276 | | -0.271460 | | 3 3 | 1 1 | 307 | | -0.271460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.047535 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.055222 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.055222 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.063137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.194776 Printed all double excitations greater than 0.045415 -------------------------- 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 0.2698978818 7.3442949594 2 0.2991703728 8.1408399585 3 0.4472808943 12.1711322635 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.973664714643903 @@ 1 2 -112.944392223656038 @@ 1 3 -112.796281702193482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8959 % Double Excitation Contribution (+/-): 0.5745 % / 0.5297 % ||T1||/||T2|| : 9.4640 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 | | 0.656906 | | 2 2 | 2 1 | 277 | | -0.211705 | | 3 3 | 1 1 | 307 | | 0.656906 | | 3 3 | 2 1 | 308 | | -0.211705 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.049438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7307 % Double Excitation Contribution (+/-): 0.2655 % / 1.0038 % ||T1||/||T2|| : 8.8196 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 | | 0.661049 | | 2 2 | 2 1 | 277 | | -0.208785 | | 3 3 | 1 1 | 307 | | -0.661049 | | 3 3 | 2 1 | 308 | | 0.208785 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.058077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5944 % Double Excitation Contribution (+/-): 0.4544 % / 0.9512 % ||T1||/||T2|| : 8.3751 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 | | 0.962360 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.026024 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.033215 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.026024 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.033215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023712 ******************************************************************************* -------------------------- 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 0.2894657729 7.8767643630 2 0.4842699748 13.1776563457 3 0.5288414403 14.3905076176 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.954096823519080 @@ 2 2 -112.759292621654481 @@ 2 3 -112.714721156177518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5777 % Double Excitation Contribution : 4.4223 % ||T1||/||T2|| : 4.6490 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 | | 0.918091 | | 2 1 | 2 5 | 126 | | -0.248715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.042661 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071034 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.086102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6288 % Double Excitation Contribution : 8.3712 % ||T1||/||T2|| : 3.3084 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 | | 0.886263 | | 2 1 | 2 4 | 95 | | -0.224052 | | 2 1 | 1 5 | 125 | | 0.209779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.068779 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.125290 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.098584 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.076244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191446 Printed all double excitations greater than 0.057866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7291 % Double Excitation Contribution : 5.2709 % ||T1||/||T2|| : 4.2394 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 | | 0.898552 | | 2 1 | 2 5 | 126 | | 0.333919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.108305 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.063431 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.088904 | | 2 1 1 1 | 19 13 4 5 | 112 233 | 52544 | 0.052159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194658 Printed all double excitations greater than 0.045917 ******************************************************************************* -------------------------- 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 0.2158220839 5.8728176450 2 0.4194346317 11.4133969129 3 0.5144052429 13.9976787044 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.027740512591265 @@ 2 2 -112.824127964801548 @@ 2 3 -112.729157353548914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.2364 % / 0.6059 % ||T1||/||T2|| : 10.8504 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 | | 0.931992 | | 2 1 | 2 5 | 126 | | -0.316384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.019714 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026166 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.019753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8026 % Double Excitation Contribution (+/-): 0.6288 % / 1.5686 % ||T1||/||T2|| : 6.6714 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 | | 0.924645 | | 2 1 | 2 4 | 95 | | -0.306852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.037501 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.042347 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.039577 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.040326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3538 % Double Excitation Contribution (+/-): 0.5072 % / 1.1390 % ||T1||/||T2|| : 7.7295 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 | | 0.868323 | | 2 1 | 2 5 | 126 | | 0.415683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.046632 | | 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | -0.026359 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | -0.036104 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.041627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025661 ******************************************************************************* -------------------------- 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 0.2894657729 7.8767643630 2 0.4842699748 13.1776563457 3 0.5288414403 14.3905076176 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.954096823519080 @@ 3 2 -112.759292621654481 @@ 3 3 -112.714721156177518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5777 % Double Excitation Contribution : 4.4223 % ||T1||/||T2|| : 4.6490 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 | | 0.918091 | | 3 1 | 2 5 | 126 | | -0.248715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.042661 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.086102 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6288 % Double Excitation Contribution : 8.3712 % ||T1||/||T2|| : 3.3084 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 | | 0.886263 | | 3 1 | 2 4 | 95 | | -0.224052 | | 3 1 | 1 5 | 125 | | 0.209779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076244 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.098584 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.125290 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.068779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191446 Printed all double excitations greater than 0.057866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7291 % Double Excitation Contribution : 5.2709 % ||T1||/||T2|| : 4.2394 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 | | 0.898552 | | 3 1 | 2 5 | 126 | | 0.333919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.088904 | | 3 1 1 1 | 18 37 2 5 | 49 257 | 57905 | 0.052159 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.108305 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.063431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194658 Printed all double excitations greater than 0.045917 ******************************************************************************* -------------------------- 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 0.2158220839 5.8728176450 2 0.4194346317 11.4133969129 3 0.5144052429 13.9976787044 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.027740512591265 @@ 3 2 -112.824127964801562 @@ 3 3 -112.729157353548914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.2364 % / 0.6059 % ||T1||/||T2|| : 10.8504 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 | | 0.931992 | | 3 1 | 2 5 | 126 | | -0.316384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.019753 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026166 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.019714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8026 % Double Excitation Contribution (+/-): 0.6288 % / 1.5686 % ||T1||/||T2|| : 6.6714 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 | | 0.924645 | | 3 1 | 2 4 | 95 | | -0.306852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.040326 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.039577 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.042347 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.037501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3538 % Double Excitation Contribution (+/-): 0.5072 % / 1.1390 % ||T1||/||T2|| : 7.7295 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 | | 0.868323 | | 3 1 | 2 5 | 126 | | 0.415683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.041627 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.046632 | | 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | -0.026359 | | 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | 0.036104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025661 ******************************************************************************* -------------------------- 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.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3246320590 8.8336876844 2 0.3360680003 9.1448754770 3 0.6056505631 16.4805901698 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.918930537453875 @@ 4 2 -112.907494596149320 @@ 4 3 -112.637912033345287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2897 % Double Excitation Contribution : 4.7103 % ||T1||/||T2|| : 4.4978 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 | | 0.652875 | | 2 3 | 2 1 | 113 | | -0.204076 | | 3 2 | 1 1 | 81 | | -0.652854 | | 3 2 | 2 1 | 82 | | 0.204071 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.065844 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065845 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.065845 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.065844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4910 % Double Excitation Contribution : 5.5090 % ||T1||/||T2|| : 4.1415 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 | | 0.651763 | | 2 3 | 2 1 | 113 | | -0.202587 | | 3 2 | 1 1 | 81 | | 0.651753 | | 3 2 | 2 1 | 82 | | -0.202585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.070300 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.070303 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076733 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4751 % Double Excitation Contribution : 6.5249 % ||T1||/||T2|| : 3.7850 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 | | 0.204521 | | 2 3 | 2 1 | 113 | | 0.645898 | | 3 2 | 1 1 | 81 | | 0.204521 | | 3 2 | 2 1 | 82 | | 0.645898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.087399 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.081328 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.081331 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.087402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193365 Printed all double excitations greater than 0.051088 ******************************************************************************* -------------------------- 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.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2991692978 8.1408107053 2 0.3235623014 8.8045780981 3 0.6046235432 16.4526435356 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.944393298691864 @@ 4 2 -112.920000295097125 @@ 4 3 -112.638939053286890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7306 % Double Excitation Contribution (+/-): 0.2655 % / 1.0039 % ||T1||/||T2|| : 8.8192 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 | | 0.661043 | | 2 3 | 2 1 | 113 | | -0.208777 | | 3 2 | 1 1 | 81 | | 0.661056 | | 3 2 | 2 1 | 82 | | -0.208783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.027425 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.027425 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030654 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.3000 % / 1.2658 % ||T1||/||T2|| : 7.9289 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 | | 0.663822 | | 2 3 | 2 1 | 113 | | -0.206190 | | 3 2 | 1 1 | 81 | | -0.663813 | | 3 2 | 2 1 | 82 | | 0.206190 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.030158 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030159 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.036686 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.036685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8831 % Double Excitation Contribution (+/-): 0.5658 % / 1.5511 % ||T1||/||T2|| : 6.7999 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 | | 0.206293 | | 2 3 | 2 1 | 113 | | 0.661137 | | 3 2 | 1 1 | 81 | | 0.206239 | | 3 2 | 2 1 | 82 | | 0.660969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.030887 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.043166 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.040042 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.030897 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.040055 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.043179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029099 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 : -113.2435625964557318 Iter. 1: Coupled cluster CCSD energy : -113.2123660137665127 Iter. 2: Coupled cluster CCSD energy : -113.2239448698983324 Iter. 3: Coupled cluster CCSD energy : -113.2274168596435970 Iter. 4: Coupled cluster CCSD energy : -113.2275693956938341 Iter. 5: Coupled cluster CCSD energy : -113.2275827613492254 Iter. 6: Coupled cluster CCSD energy : -113.2275321924399663 Iter. 7: Coupled cluster CCSD energy : -113.2275141739801967 Iter. 8: Coupled cluster CCSD energy : -113.2275114691189373 Iter. 9: Coupled cluster CCSD energy : -113.2275099373152187 Iter. 10: Coupled cluster CCSD energy : -113.2275100722031596 Iter. 11: Coupled cluster CCSD energy : -113.2275098095000487 Iter. 12: Coupled cluster CCSD energy : -113.2275097968421846 Iter. 13: Coupled cluster CCSD energy : -113.2275097926898297 CCSD energy converged to within 0.10D-07 is -113.227509792690 Final 2-norm of the CC vector function: 2.02432670D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7625972615 Total RSTAR energy: -113.2435625965 Total CCSD energy: -113.2275097927 +--------------------------------------------+ ! 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 0.3147975534 8.5660771731 2 0.4487340519 12.2106746935 3 0.5000238979 13.6063424012 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.912712239318537 @@ 1 2 -112.778775740819810 @@ 1 3 -112.727485894744447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6203 % Double Excitation Contribution : 6.3797 % ||T1||/||T2|| : 3.8308 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 | | -0.646583 | | 2 2 | 2 1 | 277 | | 0.206445 | | 3 3 | 1 1 | 307 | | 0.646583 | | 3 3 | 2 1 | 308 | | -0.206445 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.091842 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.064204 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091842 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.064204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193515 Printed all double excitations greater than 0.050516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8253 % Double Excitation Contribution : 7.1747 % ||T1||/||T2|| : 3.5969 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 | | 0.528936 | | 2 2 | 1 1 | 276 | | 0.521747 | | 3 3 | 1 1 | 307 | | 0.521747 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.074380 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.081314 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.074380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9175 Printed all single excitations greater than 0.192692 Printed all double excitations greater than 0.053571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3573 % Double Excitation Contribution : 6.6427 % ||T1||/||T2|| : 3.7489 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 | | 0.561836 | | 1 1 | 2 5 | 222 | | 0.620309 | | 2 2 | 1 1 | 276 | | -0.304121 | | 3 3 | 1 1 | 307 | | -0.304121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 173 166 | 15044 | -0.011428 | | 1 1 1 1 | 5 1 5 4 | 225 166 | 25366 | -0.018416 | | 1 1 1 1 | 8 1 5 4 | 228 166 | 26044 | 0.013370 | | 1 1 1 1 | 2 2 5 4 | 222 167 | 24698 | 0.021871 | | 1 1 1 1 | 5 2 5 4 | 225 167 | 25367 | -0.014940 | | 1 1 1 1 | 8 2 5 4 | 228 167 | 26045 | 0.014236 | | 1 1 1 1 | 1 3 5 4 | 221 168 | 24478 | 0.015762 | | 1 1 1 1 | 1 7 5 4 | 221 172 | 24482 | 0.010779 | | 1 1 1 1 | 2 7 5 4 | 222 172 | 24703 | 0.014896 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.040674 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.022967 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.030353 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.022533 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.018223 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.037507 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.017154 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.021773 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.035165 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.028742 | | 1 1 1 1 | 9 2 5 5 | 229 222 | 26328 | 0.011843 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.040518 | | 2 1 2 1 | 2 1 1 4 | 277 166 | 38392 | -0.014517 | | 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | -0.017611 | | 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.032133 | | 2 1 2 1 | 2 2 1 4 | 277 167 | 38393 | -0.018237 | | 2 1 2 1 | 3 2 1 4 | 278 167 | 38670 | -0.013272 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.038762 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.036905 | | 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.017452 | | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.031692 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042440 | | 2 1 2 1 | 5 2 1 5 | 280 222 | 39282 | 0.021662 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.017275 | | 2 1 2 1 | 1 6 1 5 | 276 226 | 38176 | 0.012475 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.040518 | | 3 1 3 1 | 2 1 1 4 | 308 166 | 47444 | -0.014517 | | 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | -0.017611 | | 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.032133 | | 3 1 3 1 | 2 2 1 4 | 308 167 | 47445 | -0.018237 | | 3 1 3 1 | 3 2 1 4 | 309 167 | 47753 | -0.013272 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.038762 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.036905 | | 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.017452 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.031692 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042440 | | 3 1 3 1 | 5 2 1 5 | 311 222 | 48427 | 0.021662 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.017275 | | 3 1 3 1 | 1 6 1 5 | 307 226 | 47197 | 0.012475 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.046292 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.026090 | | 2 2 2 2 | 3 1 1 1 | 278 276 | 38779 | -0.016085 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.049781 | | 3 2 3 2 | 2 1 1 1 | 308 276 | 47554 | -0.012522 | | 3 2 3 2 | 1 2 1 1 | 307 277 | 47248 | -0.012522 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.046292 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.026090 | | 3 3 3 3 | 3 1 1 1 | 309 307 | 47893 | -0.016085 | | 2 2 1 1 | 1 1 4 3 | 94 63 | 61387 | -0.010362 | | 2 2 1 1 | 1 1 5 4 | 125 94 | 64797 | -0.030714 | | 2 2 1 1 | 3 1 5 4 | 127 94 | 65048 | 0.014236 | | 2 2 1 1 | 1 2 5 4 | 125 95 | 64798 | 0.016731 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.022077 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.020759 | | 1 2 2 1 | 1 1 1 4 | 156 94 | 69137 | 0.018398 | | 1 2 2 1 | 2 1 1 4 | 157 94 | 69293 | 0.018495 | | 1 2 2 1 | 1 1 1 5 | 156 125 | 69168 | 0.022484 | | 1 2 2 1 | 2 1 1 5 | 157 125 | 69324 | 0.031590 | | 1 2 2 1 | 1 2 1 5 | 156 126 | 69169 | -0.016984 | | 1 2 2 1 | 2 2 1 5 | 157 126 | 69325 | -0.020090 | | 3 3 1 1 | 1 1 4 3 | 94 63 | 87038 | -0.010362 | | 3 3 1 1 | 1 1 5 4 | 125 94 | 90448 | -0.030714 | | 3 3 1 1 | 3 1 5 4 | 127 94 | 90699 | 0.014236 | | 3 3 1 1 | 1 2 5 4 | 125 95 | 90449 | 0.016731 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.022077 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.020759 | | 1 3 3 1 | 1 1 1 4 | 172 94 | 97404 | 0.018398 | | 1 3 3 1 | 2 1 1 4 | 173 94 | 97576 | 0.018495 | | 1 3 3 1 | 1 1 1 5 | 172 125 | 97435 | 0.022484 | | 1 3 3 1 | 2 1 1 5 | 173 125 | 97607 | 0.031590 | | 1 3 3 1 | 1 2 1 5 | 172 126 | 97436 | -0.016984 | | 1 3 3 1 | 2 2 1 5 | 173 126 | 97608 | -0.020090 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.027773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.193243 Printed all double excitations greater than 0.010309 -------------------------- 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 0.2523398346 6.8665161911 2 0.2834031857 7.7117929727 3 0.4515059704 12.2861024341 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.975169958079462 @@ 1 2 -112.944106606979659 @@ 1 3 -112.776003822271747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8637 % Double Excitation Contribution (+/-): 0.5174 % / 0.6189 % ||T1||/||T2|| : 9.3277 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 | | 0.655930 | | 2 2 | 2 1 | 277 | | -0.210019 | | 3 3 | 1 1 | 307 | | 0.655930 | | 3 3 | 2 1 | 308 | | -0.210019 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6135 % Double Excitation Contribution (+/-): 0.1876 % / 1.1989 % ||T1||/||T2|| : 8.4334 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 | | 0.659609 | | 2 2 | 2 1 | 277 | | -0.208847 | | 3 3 | 1 1 | 307 | | -0.659609 | | 3 3 | 2 1 | 308 | | 0.208847 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.062188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3527 % Double Excitation Contribution (+/-): 0.3184 % / 1.3289 % ||T1||/||T2|| : 7.7270 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 | | 0.961034 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.029045 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.028747 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.029328 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.029045 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.028747 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.029328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025669 ******************************************************************************* -------------------------- 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 0.2875336287 7.8241880449 2 0.4787363131 13.0270777520 3 0.5263332883 14.3222573306 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.939976163949055 @@ 2 2 -112.748773479553847 @@ 2 3 -112.701176504382630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7366 % Double Excitation Contribution : 5.2634 % ||T1||/||T2|| : 4.2425 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 | | 0.915615 | | 2 1 | 2 5 | 126 | | -0.253803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060570 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.050247 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.089869 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194665 Printed all double excitations greater than 0.045884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1256 % Double Excitation Contribution : 15.8744 % ||T1||/||T2|| : 2.3021 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 | | 0.851250 | | 2 1 | 2 4 | 95 | | -0.213781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.248625 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.127364 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.126059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.183440 Printed all double excitations greater than 0.079685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0828 % Double Excitation Contribution : 5.9172 % ||T1||/||T2|| : 3.9875 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 | | 0.937762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.115637 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.071388 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.072072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048651 ******************************************************************************* -------------------------- 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 0.2113974034 5.7524159660 2 0.4202692660 11.4361084677 3 0.5107817805 13.8990792760 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.016112389247937 @@ 2 2 -112.807240526729146 @@ 2 3 -112.716728012211846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9670 % Double Excitation Contribution (+/-): 0.1833 % / 0.8498 % ||T1||/||T2|| : 9.7879 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 | | 0.928113 | | 2 1 | 2 5 | 126 | | -0.322693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026998 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.024367 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.024237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7082 % Double Excitation Contribution (+/-): 0.3696 % / 1.9222 % ||T1||/||T2|| : 6.5294 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 | | 0.920906 | | 2 1 | 2 4 | 95 | | -0.304629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030706 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.058476 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.038383 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.040159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3986 % Double Excitation Contribution (+/-): 0.3089 % / 1.2925 % ||T1||/||T2|| : 7.8387 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 | | 0.920384 | | 2 1 | 2 5 | 126 | | 0.256119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.051423 | | 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | -0.029564 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.035655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025309 ******************************************************************************* -------------------------- 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 0.2875336287 7.8241880449 2 0.4787363131 13.0270777520 3 0.5263332883 14.3222573306 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.939976163949055 @@ 3 2 -112.748773479553847 @@ 3 3 -112.701176504382644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7366 % Double Excitation Contribution : 5.2634 % ||T1||/||T2|| : 4.2425 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 | | 0.915615 | | 3 1 | 2 5 | 126 | | -0.253803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.089869 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.050247 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.060570 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194665 Printed all double excitations greater than 0.045884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1256 % Double Excitation Contribution : 15.8744 % ||T1||/||T2|| : 2.3021 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 | | 0.851250 | | 3 1 | 2 4 | 95 | | -0.213781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.127364 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.248625 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.126059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.183440 Printed all double excitations greater than 0.079685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0828 % Double Excitation Contribution : 5.9172 % ||T1||/||T2|| : 3.9875 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 | | 0.937762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.072072 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.115637 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.071388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048651 ******************************************************************************* -------------------------- 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 0.2113974034 5.7524159660 2 0.4202692660 11.4361084677 3 0.5107817805 13.8990792760 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.016112389247937 @@ 3 2 -112.807240526729146 @@ 3 3 -112.716728012211860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9670 % Double Excitation Contribution (+/-): 0.1833 % / 0.8498 % ||T1||/||T2|| : 9.7879 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 | | 0.928113 | | 3 1 | 2 5 | 126 | | -0.322693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.024367 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026998 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.024237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7082 % Double Excitation Contribution (+/-): 0.3696 % / 1.9222 % ||T1||/||T2|| : 6.5294 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 | | 0.920906 | | 3 1 | 2 4 | 95 | | -0.304629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.038383 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.058476 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.030706 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.040159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3986 % Double Excitation Contribution (+/-): 0.3089 % / 1.2925 % ||T1||/||T2|| : 7.8387 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 | | 0.920384 | | 3 1 | 2 5 | 126 | | 0.256119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.035655 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.051423 | | 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | -0.029564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025309 ******************************************************************************* -------------------------- 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 0.3097949971 8.4299506923 2 0.3147969853 8.5660617152 3 0.6044017102 16.4466071521 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.917714795592985 @@ 4 2 -112.912712807388672 @@ 4 3 -112.623108082539403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1548 % Double Excitation Contribution : 5.8452 % ||T1||/||T2|| : 4.0135 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 | | 0.647557 | | 2 3 | 2 1 | 113 | | -0.205143 | | 3 2 | 1 1 | 81 | | -0.647557 | | 3 2 | 2 1 | 82 | | 0.205143 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.075950 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.075950 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.075950 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.075950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194067 Printed all double excitations greater than 0.048354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7616 % Double Excitation Contribution : 8.2384 % ||T1||/||T2|| : 3.3374 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 | | 0.640136 | | 2 3 | 2 1 | 113 | | -0.204372 | | 3 2 | 1 1 | 81 | | 0.640136 | | 3 2 | 2 1 | 82 | | -0.204372 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.066270 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085625 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.085625 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096234 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.096234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.191585 Printed all double excitations greater than 0.057405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9497 % Double Excitation Contribution : 7.0503 % ||T1||/||T2|| : 3.6309 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 | | 0.208366 | | 2 3 | 2 1 | 113 | | 0.641444 | | 3 2 | 1 1 | 81 | | 0.208365 | | 3 2 | 2 1 | 82 | | 0.641443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.083903 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.065638 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.065638 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.083904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192821 Printed all double excitations greater than 0.053105 ******************************************************************************* -------------------------- 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 0.2834039319 7.7118132772 2 0.3036191994 8.2618986874 3 0.6024729509 16.3941229442 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.944105860800860 @@ 4 2 -112.923890593325211 @@ 4 3 -112.625036841748923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6135 % Double Excitation Contribution (+/-): 0.1876 % / 1.1989 % ||T1||/||T2|| : 8.4334 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 | | 0.659601 | | 2 3 | 2 1 | 113 | | -0.208874 | | 3 2 | 1 1 | 81 | | 0.659601 | | 3 2 | 2 1 | 82 | | -0.208873 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.026895 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026895 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035294 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9437 % Double Excitation Contribution (+/-): 0.2009 % / 1.8554 % ||T1||/||T2|| : 6.9014 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 | | 0.660677 | | 2 3 | 2 1 | 113 | | -0.207557 | | 3 2 | 1 1 | 81 | | -0.660677 | | 3 2 | 2 1 | 82 | | 0.207557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.034161 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.031416 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.031416 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.045580 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.045580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9157 % Double Excitation Contribution (+/-): 0.3086 % / 1.7757 % ||T1||/||T2|| : 6.8541 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 | | 0.206241 | | 2 3 | 2 1 | 113 | | 0.659831 | | 3 2 | 1 1 | 81 | | 0.206198 | | 3 2 | 2 1 | 82 | | 0.659694 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.041845 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.035041 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.035049 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.041854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028874 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 : -113.2275097926898297 Iter. 1: Coupled cluster CC3 energy : -113.2544612417338215 Iter. 2: Coupled cluster CC3 energy : -113.2520732027447821 Iter. 3: Coupled cluster CC3 energy : -113.2528685257303778 Iter. 4: Coupled cluster CC3 energy : -113.2532333574793739 Iter. 5: Coupled cluster CC3 energy : -113.2532106234487088 Iter. 6: Coupled cluster CC3 energy : -113.2532207193944629 Iter. 7: Coupled cluster CC3 energy : -113.2532238906915012 Iter. 8: Coupled cluster CC3 energy : -113.2532236880331027 Iter. 9: Coupled cluster CC3 energy : -113.2532236585053766 Iter. 10: Coupled cluster CC3 energy : -113.2532236582697891 CC3 energy converged to within 0.10D-07 is -113.253223658270 Final 2-norm of the CC vector function: 1.03359102D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7625972615 Total RSTAR energy: -113.2275097927 Total CC3 energy: -113.2532236583 +--------------------------------------------+ ! 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= 0.500024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3153711819 8.5816863993 2 0.4403846297 11.9834753577 3 0.4880086626 13.2793912156 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.937852476373394 @@ 1 2 -112.812839028615883 @@ 1 3 -112.765214995678591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6999 % Double Excitation Contribution : 8.3001 % ||T1||/||T2|| : 3.3239 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 | | -0.640698 | | 2 2 | 2 1 | 277 | | 0.200683 | | 3 3 | 1 1 | 307 | | 0.640698 | | 3 3 | 2 1 | 308 | | -0.200683 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109220 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.078342 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109220 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.078342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191520 Printed all double excitations greater than 0.057620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4595 % Double Excitation Contribution : 10.5405 % ||T1||/||T2|| : 2.9133 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 | | 0.593772 | | 2 2 | 1 1 | 276 | | 0.473543 | | 3 3 | 1 1 | 307 | | 0.473543 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.091121 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.106417 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.189166 Printed all double excitations greater than 0.064932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6942 % Double Excitation Contribution : 9.3058 % ||T1||/||T2|| : 3.1218 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 | | 0.504555 | | 1 1 | 2 5 | 222 | | 0.667190 | | 2 2 | 1 1 | 276 | | -0.284769 | | 3 3 | 1 1 | 307 | | -0.284769 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.067254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.190467 Printed all double excitations greater than 0.061011 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= 0.488009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315409 8.582708 2 0.440413 11.984234 3 0.488071 13.281089 Converged root to diff. -0.000062 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.765152602543608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7125 % Double Excitation Contribution : 8.2875 % ||T1||/||T2|| : 3.3266 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 | | -0.640742 | | 2 2 | 2 1 | 277 | | 0.200706 | | 3 3 | 1 1 | 307 | | 0.640742 | | 3 3 | 2 1 | 308 | | -0.200706 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109099 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.078243 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109099 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.078243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191533 Printed all double excitations greater than 0.057576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4856 % Double Excitation Contribution : 10.5144 % ||T1||/||T2|| : 2.9173 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 | | 0.592775 | | 2 2 | 1 1 | 276 | | 0.474257 | | 3 3 | 1 1 | 307 | | 0.474257 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.091032 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.106191 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.189194 Printed all double excitations greater than 0.064852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7167 % Double Excitation Contribution : 9.2833 % ||T1||/||T2|| : 3.1260 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 | | 0.505952 | | 1 1 | 2 5 | 222 | | 0.666261 | | 2 2 | 1 1 | 276 | | -0.284879 | | 3 3 | 1 1 | 307 | | -0.284879 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.067032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.190491 Printed all double excitations greater than 0.060937 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= 0.440413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315556 8.586726 2 0.440527 11.987359 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= 0.440527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315556 8.586722 2 0.440527 11.987356 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.812696407706937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7651 % Double Excitation Contribution : 8.2349 % ||T1||/||T2|| : 3.3382 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 | | -0.640919 | | 2 2 | 2 1 | 277 | | 0.200828 | | 3 3 | 1 1 | 307 | | 0.640919 | | 3 3 | 2 1 | 308 | | -0.200828 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.108570 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.077836 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.108570 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.077836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191588 Printed all double excitations greater than 0.057393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5848 % Double Excitation Contribution : 10.4152 % ||T1||/||T2|| : 2.9328 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 | | 0.588969 | | 2 2 | 1 1 | 276 | | 0.476933 | | 3 3 | 1 1 | 307 | | 0.476933 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.090701 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.105335 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.090701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9107 Printed all single excitations greater than 0.189298 Printed all double excitations greater than 0.064545 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315931 8.596926 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315931 8.596912 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 -112.937292936760571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8917 % Double Excitation Contribution : 8.1083 % ||T1||/||T2|| : 3.3665 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 | | -0.641353 | | 2 2 | 2 1 | 277 | | 0.201089 | | 3 3 | 1 1 | 307 | | 0.641353 | | 3 3 | 2 1 | 308 | | -0.201089 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.107319 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.076889 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.107319 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.076889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191720 Printed all double excitations greater than 0.056950 -------------------------- 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= 0.451506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2585022842 7.0342049746 2 0.2874609711 7.8222109306 3 0.4393443325 11.9551674323 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.994721374068561 @@ 1 2 -112.965762687145272 @@ 1 3 -112.813879325764347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4770 % Double Excitation Contribution (+/-): 0.7918 % / 0.7312 % ||T1||/||T2|| : 8.0412 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 | | 0.655707 | | 2 2 | 2 1 | 277 | | -0.205721 | | 3 3 | 1 1 | 307 | | 0.655707 | | 3 3 | 2 1 | 308 | | -0.205721 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.061202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1052 % Double Excitation Contribution (+/-): 0.2183 % / 1.6765 % ||T1||/||T2|| : 7.1955 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 | | 0.658795 | | 2 2 | 2 1 | 277 | | -0.204493 | | 3 3 | 1 1 | 307 | | -0.658795 | | 3 3 | 2 1 | 308 | | 0.204493 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.079780 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.028894 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.028894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7990 % Double Excitation Contribution (+/-): 0.4078 % / 1.7933 % ||T1||/||T2|| : 6.6658 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 | | 0.960757 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.034147 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034300 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035540 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.034147 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034300 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035540 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032963 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197787 Printed all double excitations greater than 0.029672 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= 0.439344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258500 7.034152 2 0.287473 7.822549 3 0.439433 11.957579 Converged root to diff. -0.000089 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.813790706471252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4795 % Double Excitation Contribution (+/-): 0.7899 % / 0.7306 % ||T1||/||T2|| : 8.0479 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 | | 0.655713 | | 2 2 | 2 1 | 277 | | -0.205748 | | 3 3 | 1 1 | 307 | | 0.655713 | | 3 3 | 2 1 | 308 | | -0.205748 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.061102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1082 % Double Excitation Contribution (+/-): 0.2181 % / 1.6737 % ||T1||/||T2|| : 7.2014 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 | | 0.658801 | | 2 2 | 2 1 | 277 | | -0.204524 | | 3 3 | 1 1 | 307 | | -0.658801 | | 3 3 | 2 1 | 308 | | 0.204524 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.079676 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.028857 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.028857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8010 % Double Excitation Contribution (+/-): 0.4073 % / 1.7917 % ||T1||/||T2|| : 6.6690 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 | | 0.960770 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.034117 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034294 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035520 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.034117 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034294 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035520 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032946 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029658 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= 0.287473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258442 7.032554 2 0.287609 7.826234 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= 0.287609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258442 7.032564 2 0.287609 7.826241 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 -112.965614594379304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5140 % Double Excitation Contribution (+/-): 0.7600 % / 0.7260 % ||T1||/||T2|| : 8.1422 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 | | 0.655789 | | 2 2 | 2 1 | 277 | | -0.206009 | | 3 3 | 1 1 | 307 | | 0.655789 | | 3 3 | 2 1 | 308 | | -0.206009 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.059446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1529 % Double Excitation Contribution (+/-): 0.2168 % / 1.6304 % ||T1||/||T2|| : 7.2896 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 | | 0.658928 | | 2 2 | 2 1 | 277 | | -0.204766 | | 3 3 | 1 1 | 307 | | -0.658928 | | 3 3 | 2 1 | 308 | | 0.204766 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.077963 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.028191 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.028191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027182 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258438 7.032467 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.994785241028225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5199 % Double Excitation Contribution (+/-): 0.7550 % / 0.7251 % ||T1||/||T2|| : 8.1587 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 | | 0.655808 | | 2 2 | 2 1 | 277 | | -0.206030 | | 3 3 | 1 1 | 307 | | 0.655808 | | 3 3 | 2 1 | 308 | | -0.206030 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.059166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024332 ******************************************************************************* -------------------------- 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= 0.526333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2830806391 7.7030160342 2 0.4582271872 12.4689960451 3 0.5249202131 14.2838055978 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.970143019123640 @@ 2 2 -112.794996471116278 @@ 2 3 -112.728303445185830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9303 % Double Excitation Contribution : 7.0697 % ||T1||/||T2|| : 3.6256 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 | | 0.912957 | | 2 1 | 2 5 | 126 | | -0.237741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078334 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064781 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.111197 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192801 Printed all double excitations greater than 0.053178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0869 % Double Excitation Contribution : 30.9131 % ||T1||/||T2|| : 1.4949 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 | | 0.769084 | | 2 1 | 2 4 | 95 | | -0.199310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.359704 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.186872 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.200396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.166237 Printed all double excitations greater than 0.111199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2745 % Double Excitation Contribution : 7.7255 % ||T1||/||T2|| : 3.4560 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 | | 0.888330 | | 2 1 | 2 5 | 126 | | 0.307189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.134587 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076007 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.086433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192119 Printed all double excitations greater than 0.055590 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= 0.524920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283087 7.703202 2 0.458243 12.469436 3 0.524921 14.283818 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 -112.728302995644896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9304 % Double Excitation Contribution : 7.0696 % ||T1||/||T2|| : 3.6256 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 | | 0.912954 | | 2 1 | 2 5 | 126 | | -0.237744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078335 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064773 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.111198 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192801 Printed all double excitations greater than 0.053177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0866 % Double Excitation Contribution : 30.9134 % ||T1||/||T2|| : 1.4949 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 | | 0.769080 | | 2 1 | 2 4 | 95 | | -0.199308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.359707 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.186874 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.200398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.166237 Printed all double excitations greater than 0.111200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2744 % Double Excitation Contribution : 7.7256 % ||T1||/||T2|| : 3.4560 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 | | 0.888329 | | 2 1 | 2 5 | 126 | | 0.307192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.134587 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076007 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.086432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192119 Printed all double excitations greater than 0.055590 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= 0.458243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283439 7.712757 2 0.459007 12.490212 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= 0.459007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283435 7.712661 2 0.458998 12.489974 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.794225557650051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9850 % Double Excitation Contribution : 7.0150 % ||T1||/||T2|| : 3.6408 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 | | 0.913000 | | 2 1 | 2 5 | 126 | | -0.238183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.077645 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064572 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.110480 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.052972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5612 % Double Excitation Contribution : 30.4388 % ||T1||/||T2|| : 1.5117 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 | | 0.771757 | | 2 1 | 2 4 | 95 | | -0.199637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.356986 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.184859 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.198996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9147 Printed all single excitations greater than 0.166807 Printed all double excitations greater than 0.110343 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284277 7.735562 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284273 7.735473 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.968950251302132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1106 % Double Excitation Contribution : 6.8894 % ||T1||/||T2|| : 3.6763 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 | | 0.913100 | | 2 1 | 2 5 | 126 | | -0.239240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076105 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064078 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.108851 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.052495 ******************************************************************************* -------------------------- 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= 0.510782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2079974296 5.6598979703 2 0.4143554936 11.2751865366 3 0.5018876464 13.6570575772 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.045226228713716 @@ 2 2 -112.838868164641525 @@ 2 3 -112.751336011840209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5753 % Double Excitation Contribution (+/-): 0.2506 % / 1.1741 % ||T1||/||T2|| : 8.3180 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 | | 0.930004 | | 2 1 | 2 5 | 126 | | -0.311602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034001 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033820 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.034323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1137 % Double Excitation Contribution (+/-): 0.7980 % / 4.0883 % ||T1||/||T2|| : 4.4120 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 | | 0.907155 | | 2 1 | 2 4 | 95 | | -0.299206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.047993 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.051407 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098788 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.058096 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.079430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.9696 % Double Excitation Contribution (+/-): 7.7932 % / 43.2372 % ||T1||/||T2|| : 0.9796 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 | | 0.309313 | | 2 1 | 1 4 | 94 | | 0.202283 | | 2 1 | 1 5 | 125 | | 0.249507 | | 2 1 | 2 5 | 126 | | 0.484784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.349947 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.238454 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.430693 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.153647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9068 Printed all single excitations greater than 0.139956 Printed all double excitations greater than 0.142871 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= 0.501888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208040 5.661047 2 0.414392 11.276187 3 0.502086 13.662454 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= 0.502086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208039 5.661025 2 0.414394 11.276221 3 0.502083 13.662375 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.751140611646520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5760 % Double Excitation Contribution (+/-): 0.2504 % / 1.1736 % ||T1||/||T2|| : 8.3201 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 | | 0.930000 | | 2 1 | 2 5 | 126 | | -0.311639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033984 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033824 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.034293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1302 % Double Excitation Contribution (+/-): 0.7943 % / 4.0755 % ||T1||/||T2|| : 4.4198 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 | | 0.907259 | | 2 1 | 2 4 | 95 | | -0.299227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.047845 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.051242 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098622 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.057949 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.079272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195069 Printed all double excitations greater than 0.044135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6983 % Double Excitation Contribution (+/-): 7.6768 % / 42.6249 % ||T1||/||T2|| : 0.9940 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 | | 0.316603 | | 2 1 | 1 4 | 94 | | 0.200509 | | 2 1 | 1 5 | 125 | | 0.249701 | | 2 1 | 2 5 | 126 | | 0.488082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.347543 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.236602 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.427257 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.152647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9075 Printed all single excitations greater than 0.140994 Printed all double excitations greater than 0.141847 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= 0.414394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208529 5.674361 2 0.414779 11.286710 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= 0.414779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208527 5.674322 2 0.414781 11.286774 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.838442328667540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5893 % Double Excitation Contribution (+/-): 0.2483 % / 1.1625 % ||T1||/||T2|| : 8.3597 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 | | 0.929961 | | 2 1 | 2 5 | 126 | | -0.312052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033717 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033579 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.033976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2924 % Double Excitation Contribution (+/-): 0.7616 % / 3.9461 % ||T1||/||T2|| : 4.4991 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 | | 0.908293 | | 2 1 | 2 4 | 95 | | -0.299415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.046622 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.049751 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.096621 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.056710 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.077638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195236 Printed all double excitations greater than 0.043394 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209527 5.701517 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209524 5.701433 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -113.043699855262872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6160 % Double Excitation Contribution (+/-): 0.2440 % / 1.1400 % ||T1||/||T2|| : 8.4412 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 | | 0.929872 | | 2 1 | 2 5 | 126 | | -0.312904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033188 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033111 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.033295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023529 ******************************************************************************* -------------------------- 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= 0.526333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2830806391 7.7030160342 2 0.4582271872 12.4689960451 3 0.5249202131 14.2838055978 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.970143019123668 @@ 3 2 -112.794996471116306 @@ 3 3 -112.728303445185844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9303 % Double Excitation Contribution : 7.0697 % ||T1||/||T2|| : 3.6256 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 | | 0.912957 | | 3 1 | 2 5 | 126 | | -0.237741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.111197 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064781 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.078334 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192801 Printed all double excitations greater than 0.053178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0869 % Double Excitation Contribution : 30.9131 % ||T1||/||T2|| : 1.4949 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 | | 0.769084 | | 3 1 | 2 4 | 95 | | -0.199310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.186872 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.359704 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.200396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.166237 Printed all double excitations greater than 0.111199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2745 % Double Excitation Contribution : 7.7255 % ||T1||/||T2|| : 3.4560 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 | | 0.888330 | | 3 1 | 2 5 | 126 | | 0.307189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.086433 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.134587 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192119 Printed all double excitations greater than 0.055590 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= 0.524920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283087 7.703202 2 0.458243 12.469436 3 0.524921 14.283818 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 -112.728302995644896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9304 % Double Excitation Contribution : 7.0696 % ||T1||/||T2|| : 3.6256 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 | | 0.912954 | | 3 1 | 2 5 | 126 | | -0.237744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.111198 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064773 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.078335 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192801 Printed all double excitations greater than 0.053177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0866 % Double Excitation Contribution : 30.9134 % ||T1||/||T2|| : 1.4949 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 | | 0.769080 | | 3 1 | 2 4 | 95 | | -0.199308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.186874 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.359707 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.200398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.166237 Printed all double excitations greater than 0.111200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2744 % Double Excitation Contribution : 7.7256 % ||T1||/||T2|| : 3.4560 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 | | 0.888329 | | 3 1 | 2 5 | 126 | | 0.307192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.086432 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.134587 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192119 Printed all double excitations greater than 0.055590 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= 0.458243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283439 7.712757 2 0.459007 12.490212 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= 0.459007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283435 7.712661 2 0.458998 12.489974 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.794225557650080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9850 % Double Excitation Contribution : 7.0150 % ||T1||/||T2|| : 3.6408 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 | | 0.913000 | | 3 1 | 2 5 | 126 | | -0.238183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.110480 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064572 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.077645 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.052972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5612 % Double Excitation Contribution : 30.4388 % ||T1||/||T2|| : 1.5117 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 | | 0.771757 | | 3 1 | 2 4 | 95 | | -0.199637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.184859 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.356986 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.198996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9147 Printed all single excitations greater than 0.166807 Printed all double excitations greater than 0.110343 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284277 7.735562 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284273 7.735473 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.968950251302147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1106 % Double Excitation Contribution : 6.8894 % ||T1||/||T2|| : 3.6763 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 | | 0.913100 | | 3 1 | 2 5 | 126 | | -0.239240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.108851 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064078 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.076105 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.052495 ******************************************************************************* -------------------------- 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= 0.510782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2079974296 5.6598979703 2 0.4143554936 11.2751865366 3 0.5018876464 13.6570575772 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.045226228713730 @@ 3 2 -112.838868164641553 @@ 3 3 -112.751336011840237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5753 % Double Excitation Contribution (+/-): 0.2506 % / 1.1741 % ||T1||/||T2|| : 8.3180 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 | | 0.930004 | | 3 1 | 2 5 | 126 | | -0.311602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033820 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.034001 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.034323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1137 % Double Excitation Contribution (+/-): 0.7980 % / 4.0883 % ||T1||/||T2|| : 4.4120 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 | | 0.907155 | | 3 1 | 2 4 | 95 | | -0.299206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.058096 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098788 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.047993 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.051407 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.079430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.9696 % Double Excitation Contribution (+/-): 7.7932 % / 43.2372 % ||T1||/||T2|| : 0.9796 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 | | 0.309313 | | 3 1 | 1 4 | 94 | | 0.202283 | | 3 1 | 1 5 | 125 | | 0.249507 | | 3 1 | 2 5 | 126 | | 0.484784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.349947 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.238454 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.430693 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.153647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9068 Printed all single excitations greater than 0.139956 Printed all double excitations greater than 0.142871 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= 0.501888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208040 5.661047 2 0.414392 11.276187 3 0.502086 13.662454 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= 0.502086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208039 5.661025 2 0.414394 11.276221 3 0.502083 13.662375 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.751140611646548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5760 % Double Excitation Contribution (+/-): 0.2504 % / 1.1736 % ||T1||/||T2|| : 8.3201 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 | | 0.930000 | | 3 1 | 2 5 | 126 | | -0.311639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033824 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033984 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.034293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1302 % Double Excitation Contribution (+/-): 0.7943 % / 4.0755 % ||T1||/||T2|| : 4.4198 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 | | 0.907259 | | 3 1 | 2 4 | 95 | | -0.299227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.057949 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098622 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.047845 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.051242 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.079272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195069 Printed all double excitations greater than 0.044135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6983 % Double Excitation Contribution (+/-): 7.6768 % / 42.6249 % ||T1||/||T2|| : 0.9940 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 | | 0.316603 | | 3 1 | 1 4 | 94 | | 0.200509 | | 3 1 | 1 5 | 125 | | 0.249701 | | 3 1 | 2 5 | 126 | | 0.488082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.347543 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.236602 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.427257 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.152647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9075 Printed all single excitations greater than 0.140994 Printed all double excitations greater than 0.141847 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= 0.414394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208529 5.674361 2 0.414779 11.286710 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= 0.414779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208527 5.674322 2 0.414781 11.286774 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.838442328667554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5893 % Double Excitation Contribution (+/-): 0.2483 % / 1.1625 % ||T1||/||T2|| : 8.3597 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 | | 0.929961 | | 3 1 | 2 5 | 126 | | -0.312052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033579 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033717 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.033976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2924 % Double Excitation Contribution (+/-): 0.7616 % / 3.9461 % ||T1||/||T2|| : 4.4991 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 | | 0.908293 | | 3 1 | 2 4 | 95 | | -0.299415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.056710 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.096621 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.046622 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.049751 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.077638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195236 Printed all double excitations greater than 0.043394 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209527 5.701517 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209524 5.701433 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -113.043699855262886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6160 % Double Excitation Contribution (+/-): 0.2440 % / 1.1400 % ||T1||/||T2|| : 8.4412 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 | | 0.929872 | | 3 1 | 2 5 | 126 | | -0.312904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033111 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033188 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.033295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023529 ******************************************************************************* -------------------------- 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= 0.604402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3105550642 8.4506331713 2 0.3150256585 8.5722842304 3 0.5765790708 15.6895146221 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.942668594031602 @@ 4 2 -112.938197999735721 @@ 4 3 -112.676644587501627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7296 % Double Excitation Contribution : 8.2704 % ||T1||/||T2|| : 3.3304 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 | | 0.639765 | | 2 3 | 2 1 | 113 | | -0.199506 | | 3 2 | 1 1 | 81 | | -0.639765 | | 3 2 | 2 1 | 82 | | 0.199506 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.096981 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096981 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096981 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.096981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9325 % Double Excitation Contribution : 11.0675 % ||T1||/||T2|| : 2.8347 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 | | 0.630972 | | 2 3 | 2 1 | 113 | | -0.197481 | | 3 2 | 1 1 | 81 | | 0.630972 | | 3 2 | 2 1 | 82 | | -0.197481 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.084867 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102665 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102665 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.115110 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.115110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188608 Printed all double excitations greater than 0.066536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8541 % Double Excitation Contribution : 96.1459 % ||T1||/||T2|| : 0.2002 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 | | 0.059373 | | 3 2 | 1 1 | 81 | | 0.059373 | | 4 1 | 1 5 | 65 | | 0.165800 | | 4 1 | 3 5 | 67 | | 0.043565 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.824726 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.263400 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.263400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.039264 Printed all double excitations greater than 0.196108 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= 0.576579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310621 8.452440 2 0.315120 8.574845 3 0.577548 15.715880 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= 0.577548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310619 8.452367 2 0.315116 8.574752 3 0.577515 15.714973 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.675708991145967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7734 % Double Excitation Contribution : 8.2266 % ||T1||/||T2|| : 3.3400 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 | | 0.639904 | | 2 3 | 2 1 | 113 | | -0.199625 | | 3 2 | 1 1 | 81 | | -0.639904 | | 3 2 | 2 1 | 82 | | 0.199625 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.096594 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096594 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096594 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.096594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191597 Printed all double excitations greater than 0.057364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9828 % Double Excitation Contribution : 11.0172 % ||T1||/||T2|| : 2.8420 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 | | 0.631147 | | 2 3 | 2 1 | 113 | | -0.197577 | | 3 2 | 1 1 | 81 | | 0.631147 | | 3 2 | 2 1 | 82 | | -0.197577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.084577 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102352 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102352 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.114758 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.114758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.188661 Printed all double excitations greater than 0.066384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8932 % Double Excitation Contribution : 96.1068 % ||T1||/||T2|| : 0.2013 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 | | 0.059478 | | 3 2 | 1 1 | 81 | | 0.059478 | | 4 1 | 1 5 | 65 | | 0.166845 | | 4 1 | 3 5 | 67 | | 0.043692 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.824549 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.263637 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.263637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.039463 Printed all double excitations greater than 0.196068 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= 0.315116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311231 8.469013 2 0.315932 8.596957 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= 0.315932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311229 8.468962 2 0.315930 8.596894 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.937293622337251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1216 % Double Excitation Contribution : 7.8784 % ||T1||/||T2|| : 3.4195 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 | | 0.641110 | | 2 3 | 2 1 | 113 | | -0.200241 | | 3 2 | 1 1 | 81 | | -0.641110 | | 3 2 | 2 1 | 82 | | 0.200241 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.093536 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.093536 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.093536 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.093536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191960 Printed all double excitations greater than 0.056137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3888 % Double Excitation Contribution : 10.6112 % ||T1||/||T2|| : 2.9024 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 | | 0.632560 | | 2 3 | 2 1 | 113 | | -0.198326 | | 3 2 | 1 1 | 81 | | 0.632560 | | 3 2 | 2 1 | 82 | | -0.198326 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.082180 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.099798 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.099798 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.111895 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.111895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.189091 Printed all double excitations greater than 0.065150 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311239 8.469248 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.941984493672294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1252 % Double Excitation Contribution : 7.8748 % ||T1||/||T2|| : 3.4203 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 | | 0.641124 | | 2 3 | 2 1 | 113 | | -0.200237 | | 3 2 | 1 1 | 81 | | -0.641124 | | 3 2 | 2 1 | 82 | | 0.200237 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.093507 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.093507 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.093507 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.093507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191964 Printed all double excitations greater than 0.056124 ******************************************************************************* -------------------------- 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= 0.602473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2873425352 7.8189881245 2 0.3044034249 8.2832385487 3 0.5347313700 14.5507807595 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.965881123095571 @@ 4 2 -112.948820233409194 @@ 4 3 -112.718492288223032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0515 % Double Excitation Contribution (+/-): 0.2200 % / 1.7285 % ||T1||/||T2|| : 7.0938 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 | | 0.658626 | | 2 3 | 2 1 | 113 | | -0.204252 | | 3 2 | 1 1 | 81 | | 0.658626 | | 3 2 | 2 1 | 82 | | -0.204252 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.035364 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.035364 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046439 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1434 % Double Excitation Contribution (+/-): 0.2463 % / 2.6102 % ||T1||/||T2|| : 5.8316 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 | | 0.658828 | | 2 3 | 2 1 | 113 | | -0.202341 | | 3 2 | 1 1 | 81 | | -0.658828 | | 3 2 | 2 1 | 82 | | 0.202341 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.045538 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.038748 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038748 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.056550 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.056550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197123 Printed all double excitations greater than 0.033803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6480 % Double Excitation Contribution (+/-): 7.8942 % / 89.4578 % ||T1||/||T2|| : 0.1649 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 | | 0.107171 | | 2 3 | 2 1 | 113 | | -0.034453 | | 3 2 | 1 1 | 81 | | -0.107171 | | 3 2 | 2 1 | 82 | | 0.034453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.233702 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.770964 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.268221 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.268221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.032545 Printed all double excitations greater than 0.197334 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= 0.534731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287390 7.820292 2 0.304589 8.288290 3 0.537260 14.619583 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= 0.537260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287397 7.820472 2 0.304594 8.288414 3 0.537168 14.617086 Converged root to diff. 0.000092 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.716055618461567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0768 % Double Excitation Contribution (+/-): 0.2192 % / 1.7040 % ||T1||/||T2|| : 7.1411 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 | | 0.658698 | | 2 3 | 2 1 | 113 | | -0.204396 | | 3 2 | 1 1 | 81 | | 0.658698 | | 3 2 | 2 1 | 82 | | -0.204396 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034916 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.034916 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.045938 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.045938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1789 % Double Excitation Contribution (+/-): 0.2451 % / 2.5760 % ||T1||/||T2|| : 5.8692 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 | | 0.658939 | | 2 3 | 2 1 | 113 | | -0.202491 | | 3 2 | 1 1 | 81 | | -0.658939 | | 3 2 | 2 1 | 82 | | 0.202491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.045095 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.038335 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038335 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.056048 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.056048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197159 Printed all double excitations greater than 0.033592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5982 % Double Excitation Contribution (+/-): 7.8707 % / 89.5311 % ||T1||/||T2|| : 0.1633 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 | | 0.106311 | | 2 3 | 2 1 | 113 | | -0.033488 | | 3 2 | 1 1 | 81 | | -0.106311 | | 3 2 | 2 1 | 82 | | 0.033488 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.233327 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.771496 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.268803 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.268803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9050 Printed all single excitations greater than 0.032238 Printed all double excitations greater than 0.197385 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= 0.304594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287593 7.825803 2 0.305184 8.304491 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= 0.305184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287594 7.825834 2 0.305185 8.304515 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 -112.948038340632053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1483 % Double Excitation Contribution (+/-): 0.2169 % / 1.6348 % ||T1||/||T2|| : 7.2804 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 | | 0.658913 | | 2 3 | 2 1 | 113 | | -0.204753 | | 3 2 | 1 1 | 81 | | 0.658913 | | 3 2 | 2 1 | 82 | | -0.204753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.033638 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033638 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044500 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2806 % Double Excitation Contribution (+/-): 0.2416 % / 2.4777 % ||T1||/||T2|| : 5.9811 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 | | 0.659256 | | 2 3 | 2 1 | 113 | | -0.202908 | | 3 2 | 1 1 | 81 | | -0.659256 | | 3 2 | 2 1 | 82 | | 0.202908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.043822 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.037159 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.037159 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054570 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.054570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032981 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287611 7.826299 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.965612444856134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1519 % Double Excitation Contribution (+/-): 0.2166 % / 1.6315 % ||T1||/||T2|| : 7.2876 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 | | 0.658923 | | 2 3 | 2 1 | 113 | | -0.204771 | | 3 2 | 1 1 | 81 | | 0.658923 | | 3 2 | 2 1 | 82 | | -0.204771 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.033581 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033581 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044438 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198143 Printed all double excitations greater than 0.027189 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7625972615 Total MP2 energy: -113.2307182739 Total CC2 energy: -113.2435625965 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3360675 | 9.14486 | 73758.285 | 95.67 | | ^1A1 | 2 | 0.4345873 | 11.82572 | 95380.881 | 93.29 | | ^1A1 | 3 | 0.4919021 | 13.38534 | 107960.038 | 94.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2698979 | 7.34429 | 59235.738 | 98.90 | | ^3A1 | 2 | 0.2991704 | 8.14084 | 65660.307 | 98.73 | | ^3A1 | 3 | 0.4472809 | 12.17113 | 98166.808 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2894658 | 7.87676 | 63530.393 | 95.58 | | ^1B1 | 2 | 0.4842700 | 13.17766 | 106284.973 | 91.63 | | ^1B1 | 3 | 0.5288414 | 14.39051 | 116067.279 | 94.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2158221 | 5.87282 | 47367.472 | 99.16 | | ^3B1 | 2 | 0.4194346 | 11.41340 | 92055.260 | 97.80 | | ^3B1 | 3 | 0.5144052 | 13.99768 | 112898.900 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2894658 | 7.87676 | 63530.393 | 95.58 | | ^1B2 | 2 | 0.4842700 | 13.17766 | 106284.973 | 91.63 | | ^1B2 | 3 | 0.5288414 | 14.39051 | 116067.279 | 94.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2158221 | 5.87282 | 47367.472 | 99.16 | | ^3B2 | 2 | 0.4194346 | 11.41340 | 92055.260 | 97.80 | | ^3B2 | 3 | 0.5144052 | 13.99768 | 112898.900 | 98.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3246321 | 8.83369 | 71248.501 | 95.29 | | ^1A2 | 2 | 0.3360680 | 9.14488 | 73758.400 | 94.49 | | ^1A2 | 3 | 0.6056506 | 16.48059 | 132924.933 | 93.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2991693 | 8.14081 | 65660.071 | 98.73 | | ^3A2 | 2 | 0.3235623 | 8.80458 | 71013.716 | 98.43 | | ^3A2 | 3 | 0.6046235 | 16.45264 | 132699.528 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9074951186 2 ^1A1 -112.8089753204 3 ^1A1 -112.7516604666 1 ^3A1 -112.9736647146 2 ^3A1 -112.9443922237 3 ^3A1 -112.7962817022 1 ^1B1 -112.9540968235 2 ^1B1 -112.7592926217 3 ^1B1 -112.7147211562 1 ^3B1 -113.0277405126 2 ^3B1 -112.8241279648 3 ^3B1 -112.7291573535 1 ^1B2 -112.9540968235 2 ^1B2 -112.7592926217 3 ^1B2 -112.7147211562 1 ^3B2 -113.0277405126 2 ^3B2 -112.8241279648 3 ^3B2 -112.7291573535 1 ^1A2 -112.9189305375 2 ^1A2 -112.9074945961 3 ^1A2 -112.6379120333 1 ^3A2 -112.9443932987 2 ^3A2 -112.9200002951 3 ^3A2 -112.6389390533 Total SCF energy: -112.7625972615 Total RSTAR energy: -113.2435625965 Total CCSD energy: -113.2275097927 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3147976 | 8.56608 | 69090.076 | 93.62 | | ^1A1 | 2 | 0.4487341 | 12.21067 | 98485.740 | 92.83 | | ^1A1 | 3 | 0.5000239 | 13.60634 | 109742.560 | 93.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2523398 | 6.86652 | 55382.192 | 98.86 | | ^3A1 | 2 | 0.2834032 | 7.71179 | 62199.809 | 98.61 | | ^3A1 | 3 | 0.4515060 | 12.28610 | 99094.106 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2875336 | 7.82419 | 63106.337 | 94.74 | | ^1B1 | 2 | 0.4787363 | 13.02708 | 105070.475 | 84.13 | | ^1B1 | 3 | 0.5263333 | 14.32226 | 115516.803 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2113974 | 5.75242 | 46396.367 | 98.97 | | ^3B1 | 2 | 0.4202693 | 11.43611 | 92238.441 | 97.71 | | ^3B1 | 3 | 0.5107818 | 13.89908 | 112103.642 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2875336 | 7.82419 | 63106.337 | 94.74 | | ^1B2 | 2 | 0.4787363 | 13.02708 | 105070.475 | 84.13 | | ^1B2 | 3 | 0.5263333 | 14.32226 | 115516.803 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2113974 | 5.75242 | 46396.367 | 98.97 | | ^3B2 | 2 | 0.4202693 | 11.43611 | 92238.441 | 97.71 | | ^3B2 | 3 | 0.5107818 | 13.89908 | 112103.642 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3097950 | 8.42995 | 67992.142 | 94.15 | | ^1A2 | 2 | 0.3147970 | 8.56606 | 69089.952 | 91.76 | | ^1A2 | 3 | 0.6044017 | 16.44661 | 132650.841 | 92.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2834039 | 7.71181 | 62199.973 | 98.61 | | ^3A2 | 2 | 0.3036192 | 8.26190 | 66636.711 | 97.94 | | ^3A2 | 3 | 0.6024730 | 16.39412 | 132227.528 | 97.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9127122393 2 ^1A1 -112.7787757408 3 ^1A1 -112.7274858947 1 ^3A1 -112.9751699581 2 ^3A1 -112.9441066070 3 ^3A1 -112.7760038223 1 ^1B1 -112.9399761639 2 ^1B1 -112.7487734796 3 ^1B1 -112.7011765044 1 ^3B1 -113.0161123892 2 ^3B1 -112.8072405267 3 ^3B1 -112.7167280122 1 ^1B2 -112.9399761639 2 ^1B2 -112.7487734796 3 ^1B2 -112.7011765044 1 ^3B2 -113.0161123892 2 ^3B2 -112.8072405267 3 ^3B2 -112.7167280122 1 ^1A2 -112.9177147956 2 ^1A2 -112.9127128074 3 ^1A2 -112.6231080825 1 ^3A2 -112.9441058608 2 ^3A2 -112.9238905933 3 ^3A2 -112.6250368417 Total SCF energy: -112.7625972615 Total RSTAR energy: -113.2275097927 Total CC3 energy: -113.2532236583 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3159307 | 8.59691 | 69338.778 | 91.89 | | ^1A1 | 2 | 0.4405273 | 11.98736 | 96684.555 | 89.58 | | ^1A1 | 3 | 0.4880711 | 13.28109 | 107119.214 | 90.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2584384 | 7.03247 | 56720.676 | 98.52 | | ^3A1 | 2 | 0.2876091 | 7.82624 | 63122.893 | 98.15 | | ^3A1 | 3 | 0.4394330 | 11.95758 | 96444.384 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2842734 | 7.73547 | 62390.801 | 93.11 | | ^1B1 | 2 | 0.4589981 | 12.48997 | 100738.438 | 69.56 | | ^1B1 | 3 | 0.5249207 | 14.28382 | 115206.768 | 92.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2095238 | 5.70143 | 45985.159 | 98.62 | | ^3B1 | 2 | 0.4147813 | 11.28677 | 91033.979 | 95.29 | | ^3B1 | 3 | 0.5020830 | 13.66237 | 110194.491 | 49.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2842734 | 7.73547 | 62390.801 | 93.11 | | ^1B2 | 2 | 0.4589981 | 12.48997 | 100738.438 | 69.56 | | ^1B2 | 3 | 0.5249207 | 14.28382 | 115206.768 | 92.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2095238 | 5.70143 | 45985.159 | 98.62 | | ^3B2 | 2 | 0.4147813 | 11.28677 | 91033.979 | 95.29 | | ^3B2 | 3 | 0.5020830 | 13.66237 | 110194.491 | 49.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3112392 | 8.46925 | 68309.100 | 92.13 | | ^1A2 | 2 | 0.3159300 | 8.59689 | 69338.628 | 89.39 | | ^1A2 | 3 | 0.5775147 | 15.71497 | 126749.818 | 3.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2876112 | 7.82630 | 63123.364 | 98.15 | | ^3A2 | 2 | 0.3051853 | 8.30451 | 66980.434 | 97.28 | | ^3A2 | 3 | 0.5371680 | 14.61709 | 117894.756 | 2.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9372929368 2 ^1A1 -112.8126964077 3 ^1A1 -112.7651526025 1 ^3A1 -112.9947852410 2 ^3A1 -112.9656145944 3 ^3A1 -112.8137907065 1 ^1B1 -112.9689502513 2 ^1B1 -112.7942255577 3 ^1B1 -112.7283029956 1 ^3B1 -113.0436998553 2 ^3B1 -112.8384423287 3 ^3B1 -112.7511406116 1 ^1B2 -112.9689502513 2 ^1B2 -112.7942255577 3 ^1B2 -112.7283029956 1 ^3B2 -113.0436998553 2 ^3B2 -112.8384423287 3 ^3B2 -112.7511406116 1 ^1A2 -112.9419844937 2 ^1A2 -112.9372936223 3 ^1A2 -112.6757089911 1 ^3A2 -112.9656124449 2 ^3A2 -112.9480383406 3 ^3A2 -112.7160556185 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 101055.730 25668.154 Date and time (Linux) : Wed Jan 22 21:10:51 2020 Host name : nazare050.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 hours 4 minutes 22 seconds Total wall time used in DALTON: 7 hours 7 minutes 50 seconds Date and time (Linux) : Wed Jan 22 21:10:51 2020 Host name : nazare050.cluster