************************************************************************ *************** 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 14:07:58 2020 Host name : nazare066.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 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.15735304 Isotope 1 6 : 0.00000000 0.00000000 -1.54264696 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 -1.5426469593 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.996319 0.000000 1.000000 0.000000 IC 13.996319 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 36107.99 MHz ( 1.204433 cm-1) @ Nuclear repulsion energy : 17.777777777778 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 0.00294257 0.00747927 0.02494815 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 3.90 seconds Total CPU time used in HERMIT: 4.19 seconds Total wall time used in HERMIT: 1.06 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682591 -11.341144 -1.451340 -0.805453 -0.502728 -0.221644 Huckel EWMO eigenvalues for symmetry : 2 -0.669854 -0.353246 Huckel EWMO eigenvalues for symmetry : 3 -0.669854 -0.353246 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:07:59 2020 Host name : nazare066.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 1.14 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -112.436952712 2.05D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.001623 @ MULPOP C 0.73; O -0.73; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.576707186 1.14D+00 -1.40D-01 5 1 1 0 Virial theorem: -V/T = 2.016494 @ MULPOP C 0.10; O -0.10; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.635326653 3.07D-01 -5.86D-02 5 1 1 0 Virial theorem: -V/T = 2.005382 @ MULPOP C 0.44; O -0.44; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.639754521 7.90D-02 -4.43D-03 5 1 1 0 Virial theorem: -V/T = 2.008150 @ MULPOP C 0.41; O -0.41; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -112.640562637 3.04D-02 -8.08D-04 5 1 1 0 Virial theorem: -V/T = 2.008226 @ MULPOP C 0.40; O -0.40; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.640804316 1.71D-02 -2.42D-04 5 1 1 0 Virial theorem: -V/T = 2.008157 @ MULPOP C 0.40; O -0.40; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -112.640863634 2.30D-03 -5.93D-05 5 1 1 0 Virial theorem: -V/T = 2.008183 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 8 -112.640864987 3.66D-04 -1.35D-06 5 1 1 0 Virial theorem: -V/T = 2.008182 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 9 -112.640865012 3.21D-05 -2.50D-08 5 1 1 0 Virial theorem: -V/T = 2.008180 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 10 -112.640865012 5.09D-06 -1.29D-10 5 1 1 0 Virial theorem: -V/T = 2.008180 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 11 -112.640865012 9.70D-07 -1.65D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.640865011929 9.70D-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 -20.65817314 -11.47719101 -1.34516322 -0.79346443 -0.55803609 0.19015412 0.19913986 0.42703622 0.46217540 0.55184455 0.71010239 0.79479704 0.89360237 1.21868631 1.27543976 1.54788277 1.69653491 1.86191296 1.99538787 2.02369372 2.10135418 2.48424825 2.60120183 3.47148436 3.59905374 2 B1 -0.53518979 0.03690739 0.27907027 0.57044222 0.70447134 0.96928263 1.53575027 1.80332643 1.84201004 1.99194766 2.25841459 2.59735212 3.42762998 3.87676756 3.99620442 4.13464435 4.74630735 5.06810037 6.13351764 6.16273315 6.38681576 3 B2 -0.53518979 0.03690739 0.27907027 0.57044222 0.70447134 0.96928263 1.53575027 1.80332643 1.84201004 1.99194766 2.25841459 2.59735212 3.42762998 3.87676756 3.99620442 4.13464435 4.74630735 5.06810037 6.13351764 6.16273315 6.38681576 4 A2 0.55184455 1.27543976 1.69653491 2.02369372 3.59905374 3.79206977 4.19431412 5.00759242 5.48854575 6.24015779 7.35338197 9.32018728 9.66543350 11.68614775 12.12979955 21.46725310 E(LUMO) : 0.03690739 au (symmetry 2) - E(HOMO) : -0.53518979 au (symmetry 2) ------------------------------------------ gap : 0.57209718 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.434 0.887 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.640865011929 @ Nuclear repulsion: 17.777777777778 @ Electronic energy: -130.418642789707 @ Final gradient norm: 0.000000969939 Date and time (Linux) : Wed Jan 22 14:08:00 2020 Host name : nazare066.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 -0.0000 1.0023 -0.0059 -0.0039 0.0011 0.0124 -0.0025 2 C :s -0.0000 0.0070 0.3215 0.8142 0.4166 -0.2778 0.2173 3 C :s 0.0008 0.0056 0.0092 0.0225 -0.0366 -1.4010 0.0896 4 C :s -0.0029 -0.0144 -0.0574 -0.0130 0.1000 0.0892 0.5767 5 C :s -0.0000 -0.0058 -0.0589 -0.1210 0.1808 6.3965 1.0252 6 C :pz 0.0002 0.0179 0.2027 0.0079 -0.7027 0.1765 0.1388 7 C :pz -0.0001 -0.0098 0.0022 0.0029 0.0033 -0.1970 0.2124 8 C :pz -0.0016 -0.0107 -0.0751 -0.0298 0.0978 1.1310 -0.5940 9 C :pz -0.0001 -0.0044 -0.0414 -0.0270 0.1099 0.2778 2.3301 10 C :dxx -0.0001 -0.0008 -0.0014 0.0009 0.0044 0.0243 -0.0090 11 C :dyy -0.0001 -0.0008 -0.0014 0.0009 0.0044 0.0243 -0.0090 12 C :dzz 0.0003 -0.0016 0.0040 0.0045 -0.0011 0.0181 0.0106 13 C :dxx 0.0009 0.0034 -0.0027 -0.0022 -0.0091 -0.3001 0.0808 14 C :dyy 0.0009 0.0034 -0.0027 -0.0022 -0.0091 -0.3001 0.0808 15 C :dzz -0.0016 0.0075 0.0084 -0.0054 -0.0271 -0.2728 -0.0682 16 C :dxx 0.0001 0.0012 -0.0031 0.0067 -0.0097 -0.9564 0.0540 17 C :dyy 0.0001 0.0012 -0.0031 0.0067 -0.0097 -0.9564 0.0540 18 C :dzz -0.0003 0.0014 0.0033 0.0059 -0.0096 -0.8296 0.4639 22 C :fxxz 0.0000 0.0005 0.0030 0.0009 -0.0044 -0.0998 0.1002 23 C :fyyz 0.0000 0.0005 0.0030 0.0009 -0.0044 -0.0998 0.1002 24 C :fzzz -0.0002 0.0008 0.0053 0.0011 -0.0029 -0.0771 0.1508 26 C :g500 -0.0001 -0.0005 0.0000 0.0008 0.0014 0.0130 -0.0103 30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 0.0072 0.0126 31 O :s 1.0017 -0.0001 -0.0084 -0.0003 0.0017 -0.0125 -0.0277 32 O :s 0.0062 0.0003 0.8529 -0.4038 0.0884 -0.1650 -0.3443 33 O :s 0.0003 -0.0004 0.0058 -0.0058 0.0016 0.1647 0.3484 34 O :s -0.0026 -0.0005 -0.0124 -0.0072 0.0033 0.1787 0.3768 35 O :s -0.0021 0.0003 -0.0386 -0.0643 0.0221 -2.0140 -4.5474 36 O :pz -0.0097 -0.0003 -0.1119 -0.4714 0.5898 -0.0348 0.2073 37 O :pz 0.0069 -0.0007 0.0056 0.0071 -0.0022 0.0446 0.0175 38 O :pz -0.0009 0.0031 -0.0275 0.0002 -0.0084 -0.1274 -0.0133 39 O :pz 0.0020 0.0001 0.0158 0.0246 0.0205 0.4347 1.2203 40 O :dxx -0.0007 -0.0000 0.0018 -0.0018 0.0009 0.0050 0.0107 41 O :dyy -0.0007 -0.0000 0.0018 -0.0018 0.0009 0.0050 0.0107 43 O :dxx 0.0017 -0.0000 -0.0035 -0.0005 0.0010 0.0113 0.0200 44 O :dyy 0.0017 -0.0000 -0.0035 -0.0005 0.0010 0.0113 0.0200 45 O :dzz 0.0014 -0.0001 -0.0002 0.0049 -0.0036 0.0191 0.0449 46 O :dxx 0.0003 -0.0002 0.0025 -0.0040 0.0039 0.1756 0.3604 47 O :dyy 0.0003 -0.0002 0.0025 -0.0040 0.0039 0.1756 0.3604 48 O :dzz 0.0011 -0.0004 0.0136 0.0118 -0.0167 0.0852 0.1946 52 O :fxxz 0.0004 -0.0002 0.0037 0.0017 -0.0002 0.0216 0.0162 53 O :fyyz 0.0004 -0.0002 0.0037 0.0017 -0.0002 0.0216 0.0162 54 O :fzzz 0.0003 -0.0003 0.0010 -0.0010 0.0035 0.0315 0.0338 Orbital 8 9 10 11 12 13 14 1 C :s -0.0032 -0.0094 -0.0000 0.0031 -0.0636 -0.0233 0.0491 2 C :s 0.2917 -0.2227 -0.0000 0.0283 -0.9101 -0.1129 0.2789 3 C :s -0.0300 -0.4808 -0.0000 0.0895 3.4623 0.6574 -0.4204 4 C :s 1.7677 2.2362 0.0000 -1.3906 -2.9935 -0.3983 -2.7174 5 C :s -1.5546 1.1101 0.0000 -3.7490 -7.5062 0.5908 -0.9085 6 C :pz 0.6501 -0.4692 -0.0000 -0.0124 0.0594 1.0045 0.6718 7 C :pz -1.0268 -0.3313 0.0000 0.8398 -0.0942 1.0146 5.0647 8 C :pz 5.2302 2.5814 -0.0000 -4.3817 0.2496 -3.7815 -22.9882 9 C :pz -1.4693 1.1184 0.0000 -1.9619 -0.4303 1.9032 -0.7311 10 C :dxx 0.0230 -0.0060 0.2016 -0.0132 -0.0240 -0.0939 0.0672 11 C :dyy 0.0230 -0.0060 -0.2016 -0.0132 -0.0240 -0.0939 0.0672 12 C :dzz -0.0210 0.0385 0.0000 0.0194 -0.0975 0.1732 -0.2524 13 C :dxx -0.1049 -0.0514 -1.0417 0.0883 0.5646 0.5990 -0.5093 14 C :dyy -0.1049 -0.0514 1.0417 0.0883 0.5646 0.5990 -0.5093 15 C :dzz 0.1386 -0.1562 -0.0000 -0.1484 0.9613 -0.8504 1.2922 16 C :dxx 0.2806 -0.2105 0.6495 -0.0435 2.1487 -0.0590 -0.2635 17 C :dyy 0.2806 -0.2105 -0.6495 -0.0435 2.1487 -0.0590 -0.2635 18 C :dzz 0.4536 1.0219 0.0000 -0.5270 1.7014 1.6679 -3.1711 19 C :fxxz -0.0234 -0.0046 -0.0001 0.0197 0.0011 0.0288 0.1000 20 C :fyyz -0.0234 -0.0046 0.0001 0.0197 0.0011 0.0288 0.1000 21 C :fzzz -0.0206 -0.0015 0.0000 0.0028 0.0048 0.0148 0.0981 22 C :fxxz -0.4828 -0.1900 0.0045 0.3503 -0.0101 0.4514 2.2147 23 C :fyyz -0.4828 -0.1900 -0.0045 0.3503 -0.0101 0.4514 2.2147 24 C :fzzz -0.4315 -0.0219 0.0000 0.2863 -0.0363 0.5446 2.0821 25 C :g500 0.0090 -0.0041 0.0970 -0.0071 0.0005 -0.0437 0.0378 26 C :g500 0.0181 -0.0083 0.0000 -0.0143 0.0009 -0.0874 0.0756 27 C :g500 -0.0008 0.0084 0.0970 0.0091 -0.0323 0.0377 -0.0800 28 C :g500 0.0090 -0.0041 -0.0970 -0.0071 0.0005 -0.0437 0.0378 29 C :g500 -0.0008 0.0084 -0.0970 0.0091 -0.0323 0.0377 -0.0800 30 C :g500 -0.0045 0.0285 0.0000 0.0026 -0.0374 0.0928 -0.1428 31 O :s 0.0368 0.0258 0.0000 0.1290 0.0106 -0.0219 -0.0090 32 O :s -0.1384 0.1254 0.0000 0.1612 0.0129 -0.1345 -0.1097 33 O :s -0.3205 -0.0592 0.0000 -1.6435 -0.1640 0.3548 -0.3452 34 O :s -0.4088 -0.1327 -0.0000 -2.0623 -0.1187 0.2719 -0.6731 35 O :s 0.8941 -3.0534 -0.0000 14.7973 1.1344 -5.3494 11.8520 36 O :pz 0.2776 -0.5565 0.0000 0.1142 -0.1941 0.4889 -0.4005 37 O :pz 0.1902 0.0853 -0.0000 -0.3006 0.2018 -0.6679 0.8524 38 O :pz -0.7888 -0.3082 -0.0000 1.0928 -0.9168 2.7790 -3.3240 39 O :pz 1.7212 2.4039 -0.0000 -3.5856 0.6862 0.2174 -3.6367 40 O :dxx -0.0142 -0.0044 0.0040 -0.0529 -0.0032 0.0081 -0.0061 41 O :dyy -0.0142 -0.0044 -0.0040 -0.0529 -0.0032 0.0081 -0.0061 42 O :dzz -0.0155 -0.0162 0.0000 -0.0493 -0.0056 0.0060 0.0200 43 O :dxx -0.0339 -0.0167 -0.0072 -0.1037 -0.0130 0.0209 -0.0071 44 O :dyy -0.0339 -0.0167 0.0072 -0.1037 -0.0130 0.0209 -0.0071 45 O :dzz 0.0142 0.0461 -0.0000 -0.1595 -0.0158 0.0584 -0.1396 46 O :dxx -0.2749 0.0189 0.0225 -1.6117 -0.1354 0.3122 -0.4161 47 O :dyy -0.2749 0.0189 -0.0225 -1.6117 -0.1354 0.3122 -0.4161 48 O :dzz -0.4448 -0.4398 0.0000 -1.3372 -0.1485 0.2569 -0.0695 49 O :fxxz 0.0078 0.0091 -0.0009 -0.0066 0.0041 -0.0113 0.0129 50 O :fyyz 0.0078 0.0091 0.0009 -0.0066 0.0041 -0.0113 0.0129 52 O :fxxz 0.1020 0.0736 0.0004 -0.1221 0.0796 -0.2604 0.3125 53 O :fyyz 0.1020 0.0736 -0.0004 -0.1221 0.0796 -0.2604 0.3125 54 O :fzzz 0.1304 0.1248 -0.0000 -0.1602 0.0875 -0.2598 0.2329 55 O :g500 -0.0040 -0.0006 0.0010 -0.0184 -0.0018 0.0042 -0.0040 56 O :g500 -0.0081 -0.0012 0.0000 -0.0368 -0.0037 0.0084 -0.0080 57 O :g500 -0.0071 -0.0037 0.0015 -0.0373 -0.0005 0.0036 -0.0033 58 O :g500 -0.0040 -0.0006 -0.0010 -0.0184 -0.0018 0.0042 -0.0040 59 O :g500 -0.0071 -0.0037 -0.0015 -0.0373 -0.0005 0.0036 -0.0033 60 O :g500 -0.0069 -0.0075 0.0000 -0.0151 -0.0008 -0.0014 0.0167 Orbital 15 10 C :dxx 0.0460 11 C :dyy -0.0460 13 C :dxx -0.2550 14 C :dyy 0.2550 16 C :dxx 0.2097 17 C :dyy -0.2097 19 C :fxxz 0.0108 20 C :fyyz -0.0108 22 C :fxxz -0.0954 23 C :fyyz 0.0954 25 C :g500 0.0217 27 C :g500 0.0241 28 C :g500 -0.0217 29 C :g500 -0.0241 40 O :dxx -0.0393 41 O :dyy 0.0393 43 O :dxx 0.1210 44 O :dyy -0.1210 46 O :dxx -0.5104 47 O :dyy 0.5104 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3648 -0.7528 -0.5400 -0.1881 -0.0436 1.2100 -0.1708 2 C :px -0.0013 -0.0898 1.0396 -0.1118 -0.1072 2.9215 0.3532 3 C :px 0.0400 0.4517 -4.7782 0.5394 0.4644 -12.3883 -1.6540 4 C :px 0.0110 -0.4660 1.9895 0.7050 -0.7384 1.2744 -0.2102 5 C :dxz -0.0049 0.0044 -0.0036 -0.0545 -0.4128 -0.0435 -0.4513 6 C :dxz -0.0231 -0.0025 0.0015 0.2722 2.1277 0.2600 2.8054 7 C :dxz -0.0313 0.0191 -0.0050 0.0205 -1.7841 -0.1511 -1.4526 8 C :fxxx -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072 9 C :fxyy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072 10 C :fxzz -0.0021 -0.0021 0.0267 -0.0043 0.0018 0.0645 0.0077 11 C :fxxx -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353 12 C :fxyy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353 13 C :fxzz -0.0096 -0.0456 0.4917 -0.0244 -0.1064 1.3488 0.1259 14 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274 15 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274 16 C :g500 -0.0007 0.0009 -0.0009 -0.0210 -0.2017 -0.0216 -0.2533 17 O :px -0.8202 0.4501 0.0218 0.6675 0.0871 0.1301 -0.1260 18 O :px 0.0046 0.0796 -0.0285 -1.2798 0.0832 -0.1792 -0.1187 19 O :px 0.0094 -0.3109 0.0916 4.9144 -0.3193 0.6740 0.3339 20 O :px -0.0322 0.2637 -0.0968 -2.2612 1.2462 -0.1401 1.0912 21 O :dxz 0.0031 0.0012 0.0021 -0.0010 0.0021 -0.0008 -0.0553 22 O :dxz 0.0053 0.0047 0.0053 -0.0094 0.0394 0.0115 0.1271 23 O :dxz 0.0231 0.0057 0.0116 0.0647 -0.1150 -0.0266 -1.2466 24 O :fxxx -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001 25 O :fxyy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001 26 O :fxzz -0.0009 0.0011 -0.0000 -0.0186 -0.0016 -0.0008 -0.0029 27 O :fxxx -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413 28 O :fxyy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413 29 O :fxzz -0.0052 0.0354 -0.0137 -0.5562 0.0518 -0.0733 -0.0116 Orbital 8 9 10 11 1 C :px -0.0751 0.0000 0.0335 -1.0257 2 C :px 0.1681 -0.0000 0.1009 2.5211 3 C :px -0.8905 0.0000 -0.2378 -11.6750 4 C :px -0.0771 -0.0000 0.5301 1.3313 5 C :dxz 0.7897 -0.0000 0.6005 -0.0137 6 C :dxz -4.7666 0.0000 -3.7534 0.0172 7 C :dxz 0.6810 -0.0000 1.0202 0.0280 8 C :fxxx 0.0085 -0.0230 0.0054 0.0951 9 C :fxyy 0.0085 0.0690 0.0054 0.0951 10 C :fxzz -0.0012 0.0000 -0.0412 0.1012 11 C :fxxx 0.0970 0.2146 -0.0907 1.6969 12 C :fxyy 0.0970 -0.6437 -0.0907 1.6969 13 C :fxzz 0.1384 -0.0000 0.4213 1.6578 14 C :g500 0.4080 0.0007 0.3036 -0.0050 15 C :g500 0.4080 -0.0021 0.3036 -0.0050 16 C :g500 0.3994 -0.0000 0.3268 0.0022 17 O :px 0.4914 -0.0000 -0.4581 -0.1001 18 O :px 2.4625 0.0000 -2.7717 -0.5452 19 O :px -9.1143 0.0000 10.1544 1.9599 20 O :px 0.9842 0.0000 -1.5731 -0.2618 21 O :dxz -0.0245 -0.0000 -0.0154 0.0017 22 O :dxz 0.0605 0.0000 0.0542 -0.0285 23 O :dxz -0.6483 0.0000 0.0869 0.1167 24 O :fxxx 0.0400 -0.0011 -0.0461 -0.0074 25 O :fxyy 0.0400 0.0032 -0.0461 -0.0074 26 O :fxzz 0.0387 -0.0000 -0.0324 -0.0036 27 O :fxxx 1.0481 0.0092 -1.1572 -0.2120 28 O :fxyy 1.0481 -0.0276 -1.1572 -0.2120 29 O :fxzz 1.0449 -0.0000 -1.2837 -0.2367 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3648 -0.7528 -0.5400 -0.1881 -0.0436 1.2100 -0.1708 2 C :py -0.0013 -0.0898 1.0396 -0.1118 -0.1072 2.9215 0.3532 3 C :py 0.0400 0.4517 -4.7782 0.5394 0.4644 -12.3883 -1.6540 4 C :py 0.0110 -0.4660 1.9895 0.7050 -0.7384 1.2744 -0.2102 5 C :dyz -0.0049 0.0044 -0.0036 -0.0545 -0.4128 -0.0435 -0.4513 6 C :dyz -0.0231 -0.0025 0.0015 0.2722 2.1277 0.2600 2.8054 7 C :dyz -0.0313 0.0191 -0.0050 0.0205 -1.7841 -0.1511 -1.4526 8 C :fxxy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072 9 C :fyyy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072 10 C :fyzz -0.0021 -0.0021 0.0267 -0.0043 0.0018 0.0645 0.0077 11 C :fxxy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353 12 C :fyyy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353 13 C :fyzz -0.0096 -0.0456 0.4917 -0.0244 -0.1064 1.3488 0.1259 14 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274 15 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274 16 C :g500 -0.0007 0.0009 -0.0009 -0.0210 -0.2017 -0.0216 -0.2533 17 O :py -0.8202 0.4501 0.0218 0.6675 0.0871 0.1301 -0.1260 18 O :py 0.0046 0.0796 -0.0285 -1.2798 0.0832 -0.1792 -0.1187 19 O :py 0.0094 -0.3109 0.0916 4.9144 -0.3193 0.6740 0.3339 20 O :py -0.0322 0.2637 -0.0968 -2.2612 1.2462 -0.1401 1.0912 21 O :dyz 0.0031 0.0012 0.0021 -0.0010 0.0021 -0.0008 -0.0553 22 O :dyz 0.0053 0.0047 0.0053 -0.0094 0.0394 0.0115 0.1271 23 O :dyz 0.0231 0.0057 0.0116 0.0647 -0.1150 -0.0266 -1.2466 24 O :fxxy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001 25 O :fyyy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001 26 O :fyzz -0.0009 0.0011 -0.0000 -0.0186 -0.0016 -0.0008 -0.0029 27 O :fxxy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413 28 O :fyyy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413 29 O :fyzz -0.0052 0.0354 -0.0137 -0.5562 0.0518 -0.0733 -0.0116 Orbital 8 9 10 11 1 C :py -0.0751 -0.0000 0.0335 -1.0257 2 C :py 0.1681 0.0000 0.1009 2.5211 3 C :py -0.8905 0.0000 -0.2378 -11.6750 4 C :py -0.0771 0.0000 0.5301 1.3313 5 C :dyz 0.7897 0.0000 0.6005 -0.0137 6 C :dyz -4.7666 -0.0000 -3.7534 0.0172 7 C :dyz 0.6810 -0.0000 1.0202 0.0280 8 C :fxxy 0.0085 0.0690 0.0054 0.0951 9 C :fyyy 0.0085 -0.0230 0.0054 0.0951 10 C :fyzz -0.0012 -0.0000 -0.0412 0.1012 11 C :fxxy 0.0970 -0.6437 -0.0907 1.6969 12 C :fyyy 0.0970 0.2146 -0.0907 1.6969 13 C :fyzz 0.1384 -0.0000 0.4213 1.6578 14 C :g500 0.4080 -0.0021 0.3036 -0.0050 15 C :g500 0.4080 0.0007 0.3036 -0.0050 16 C :g500 0.3994 0.0000 0.3268 0.0022 17 O :py 0.4914 -0.0000 -0.4581 -0.1001 18 O :py 2.4625 0.0000 -2.7717 -0.5452 19 O :py -9.1143 0.0000 10.1544 1.9599 20 O :py 0.9842 0.0000 -1.5731 -0.2618 21 O :dyz -0.0245 -0.0000 -0.0154 0.0017 22 O :dyz 0.0605 0.0000 0.0542 -0.0285 23 O :dyz -0.6483 -0.0000 0.0869 0.1167 24 O :fxxy 0.0400 0.0032 -0.0461 -0.0074 25 O :fyyy 0.0400 -0.0011 -0.0461 -0.0074 26 O :fyzz 0.0387 -0.0000 -0.0324 -0.0036 27 O :fxxy 1.0481 -0.0276 -1.1572 -0.2120 28 O :fyyy 1.0481 0.0092 -1.1572 -0.2120 29 O :fyzz 1.0449 -0.0000 -1.2837 -0.2367 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4031 -0.0919 1.1535 0.1132 -0.9963 -2.4920 -0.2385 2 C :dxy 2.0834 0.5099 -6.9604 -0.6714 4.3482 11.4082 1.0771 3 C :dxy -1.2989 -0.4195 1.2137 0.2780 -0.4350 -0.9858 -0.2743 4 C :fxyz 0.0003 -0.0216 0.0016 -0.1071 0.0436 -0.0321 -0.0139 5 C :fxyz -0.0089 0.1909 -0.0503 1.0908 -0.3476 0.2032 -0.1989 6 C :g500 -0.1940 -0.0435 0.5942 0.0576 -0.4936 -1.1826 -0.1127 7 C :g500 -0.1940 -0.0435 0.5942 0.0576 -0.4936 -1.1826 -0.1127 8 C :g500 -0.1939 -0.0481 0.5965 0.0557 -0.3642 -1.2709 -0.1091 9 O :dxy -0.0079 0.0786 0.0088 -0.0171 -0.0169 -0.0039 -0.0198 10 O :dxy 0.0143 -0.2419 -0.0450 0.0378 0.3029 -0.0135 -0.9452 11 O :dxy -0.0449 1.0208 0.0410 -0.5904 -0.0338 -0.0505 0.8465 12 O :fxyz 0.0019 -0.0013 -0.0035 0.0014 0.0719 -0.0367 0.0238 13 O :fxyz -0.0007 0.0011 0.0328 -0.0468 -0.8733 0.4922 -0.2916 14 O :g500 -0.0021 0.0149 0.0030 0.0026 -0.0013 -0.0025 -0.0378 15 O :g500 -0.0021 0.0149 0.0030 0.0026 -0.0013 -0.0025 -0.0378 16 O :g500 -0.0029 0.0142 0.0029 -0.0042 -0.0021 -0.0073 -0.0435 Orbital 8 9 10 1 C :dxy -0.0000 -0.1981 -0.0249 2 C :dxy 0.0000 0.9385 0.0774 3 C :dxy -0.0000 0.0148 0.0658 4 C :fxyz -0.0000 0.1986 -1.1802 5 C :fxyz -0.0000 0.1632 0.6749 6 C :g500 -0.2887 -0.2006 -0.0322 7 C :g500 0.2887 -0.2006 -0.0322 8 C :g500 0.0000 0.5611 0.1541 9 O :dxy -0.0000 -0.0260 0.0358 10 O :dxy 0.0000 0.0398 -0.0998 11 O :dxy 0.0000 -0.2309 -0.2246 12 O :fxyz 0.0000 -0.0296 -0.0045 13 O :fxyz 0.0000 0.5440 0.1732 14 O :g500 -0.0020 -0.0172 0.0197 15 O :g500 0.0020 -0.0172 0.0197 16 O :g500 0.0000 0.0556 0.0035 Total CPU time used in SIRIUS : 2.53 seconds Total wall time used in SIRIUS : 0.91 seconds Date and time (Linux) : Wed Jan 22 14:08:00 2020 Host name : nazare066.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 : -113.1448463535861038 Iter. 1: Coupled cluster CC2 energy : -113.1411591714081055 Iter. 2: Coupled cluster CC2 energy : -113.1631138386424027 Iter. 3: Coupled cluster CC2 energy : -113.1802884963622233 Iter. 4: Coupled cluster CC2 energy : -113.1802605501238901 Iter. 5: Coupled cluster CC2 energy : -113.1797609987463176 Iter. 6: Coupled cluster CC2 energy : -113.1799859033230291 Iter. 7: Coupled cluster CC2 energy : -113.1799909865770104 Iter. 8: Coupled cluster CC2 energy : -113.1799723761245957 Iter. 9: Coupled cluster CC2 energy : -113.1799732273230461 Iter. 10: Coupled cluster CC2 energy : -113.1799722461486510 Iter. 11: Coupled cluster CC2 energy : -113.1799726544257680 Iter. 12: Coupled cluster CC2 energy : -113.1799723010498440 Iter. 13: Coupled cluster CC2 energy : -113.1799722222636149 Iter. 14: Coupled cluster CC2 energy : -113.1799721953744466 Iter. 15: Coupled cluster CC2 energy : -113.1799721691545386 Iter. 16: Coupled cluster CC2 energy : -113.1799721625431943 CC2 energy converged to within 0.10D-07 is -113.179972162543 Final 2-norm of the CC vector function: 4.06443882D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6408650119 Total MP2 energy: -113.1448463536 Total CC2 energy: -113.1799721625 +--------------------------------------------+ ! 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 0.2360464869 6.4231516460 2 0.2965700987 8.0700829004 3 0.4732229498 12.8770515041 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.943925675660111 @@ 1 2 -112.883402063860984 @@ 1 3 -112.706749212738075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4096 % Double Excitation Contribution : 6.5904 % ||T1||/||T2|| : 3.7648 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 | | -0.663503 | | 3 3 | 1 1 | 307 | | 0.663503 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.111176 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.059235 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.111176 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.059235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193297 Printed all double excitations greater than 0.051344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9187 % Double Excitation Contribution : 11.0813 % ||T1||/||T2|| : 2.8327 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 | | 0.608892 | | 3 3 | 1 1 | 307 | | 0.608892 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.116274 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.193422 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.116274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8977 Printed all single excitations greater than 0.188593 Printed all double excitations greater than 0.066577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4467 % Double Excitation Contribution : 6.5533 % ||T1||/||T2|| : 3.7762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | -0.924848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 5 4 | 224 167 | 25143 | -0.056786 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.055755 | | 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | -0.102780 | | 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | -0.102780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.193336 Printed all double excitations greater than 0.051199 -------------------------- 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 0.1771899216 4.8215830346 2 0.2033214449 5.5326579544 3 0.4134176086 11.2496653874 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -113.002782240949912 @@ 1 2 -112.976650717675966 @@ 1 3 -112.766554553919875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2624 % Double Excitation Contribution (+/-): 1.0609 % / 0.6767 % ||T1||/||T2|| : 7.5200 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 | | 0.676154 | | 3 3 | 1 1 | 307 | | 0.676154 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198255 Printed all double excitations greater than 0.026364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9564 % Double Excitation Contribution (+/-): 0.3844 % / 1.6592 % ||T1||/||T2|| : 6.9233 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 | | -0.677775 | | 3 3 | 1 1 | 307 | | 0.677775 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.089094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2761 % Double Excitation Contribution (+/-): 0.5688 % / 1.1550 % ||T1||/||T2|| : 7.5504 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 | | -0.338365 | | 1 1 | 2 5 | 222 | | -0.781882 | | 1 1 | 3 5 | 223 | | -0.356038 | | 1 1 | 4 5 | 224 | | 0.331242 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.031660 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.039877 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.031660 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.039877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026259 ******************************************************************************* -------------------------- 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 0.2313618694 6.2956767193 2 0.4382578945 11.9256039513 3 0.4638801450 12.6228208519 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.948610293160485 @@ 2 2 -112.741714268006049 @@ 2 3 -112.716092017580678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8374 % Double Excitation Contribution : 6.1626 % ||T1||/||T2|| : 3.9022 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 | | 0.937040 | | 2 1 | 2 5 | 126 | | 0.198253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.062603 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099747 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.118855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193739 Printed all double excitations greater than 0.049649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6281 % Double Excitation Contribution : 11.3719 % ||T1||/||T2|| : 2.7917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.350460 | | 2 1 | 1 4 | 94 | | 0.822944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.181061 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.144004 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.067999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.188285 Printed all double excitations greater than 0.067444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1519 % Double Excitation Contribution : 7.8481 % ||T1||/||T2|| : 3.4267 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 | | 0.736373 | | 1 2 | 2 1 | 157 | | 0.521572 | | 2 1 | 1 4 | 94 | | 0.233154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.130988 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.110019 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.063665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056029 ******************************************************************************* -------------------------- 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 0.1785100440 4.8575053939 2 0.3584644113 9.7543128207 3 0.4388376707 11.9413804627 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.001462118495411 @@ 2 2 -112.821507751271810 @@ 2 3 -112.741134491864116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6854 % Double Excitation Contribution (+/-): 0.3850 % / 0.9297 % ||T1||/||T2|| : 8.6641 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 | | 0.949387 | | 2 1 | 2 5 | 126 | | 0.227858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.033652 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.043865 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.033300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0951 % Double Excitation Contribution (+/-): 0.7787 % / 2.1262 % ||T1||/||T2|| : 5.7814 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 | | -0.930817 | | 2 1 | 2 4 | 95 | | -0.240359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.055630 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.053821 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.070463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0189 % Double Excitation Contribution (+/-): 0.5378 % / 1.4434 % ||T1||/||T2|| : 7.0339 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 | | 0.435611 | | 1 2 | 2 1 | 157 | | 0.781248 | | 1 2 | 3 1 | 158 | | 0.297776 | | 1 2 | 4 1 | 159 | | -0.253616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.031185 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.052186 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.040304 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.045549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028150 ******************************************************************************* -------------------------- 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 0.2313618694 6.2956767193 2 0.4382578945 11.9256039513 3 0.4638801450 12.6228208519 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.948610293160485 @@ 3 2 -112.741714268006035 @@ 3 3 -112.716092017580664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8374 % Double Excitation Contribution : 6.1626 % ||T1||/||T2|| : 3.9022 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 | | 0.937040 | | 3 1 | 2 5 | 126 | | 0.198253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.062603 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.118855 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.099747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193739 Printed all double excitations greater than 0.049649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6281 % Double Excitation Contribution : 11.3719 % ||T1||/||T2|| : 2.7917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.350460 | | 3 1 | 1 4 | 94 | | 0.822944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.144004 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.181061 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.067999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.188285 Printed all double excitations greater than 0.067444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1519 % Double Excitation Contribution : 7.8481 % ||T1||/||T2|| : 3.4267 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 | | 0.736373 | | 1 3 | 2 1 | 173 | | 0.521572 | | 3 1 | 1 4 | 94 | | 0.233154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.110019 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.130988 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.063665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056029 ******************************************************************************* -------------------------- 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 0.1785100440 4.8575053939 2 0.3584644113 9.7543128207 3 0.4388376707 11.9413804627 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.001462118495411 @@ 3 2 -112.821507751271810 @@ 3 3 -112.741134491864116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6854 % Double Excitation Contribution (+/-): 0.3850 % / 0.9297 % ||T1||/||T2|| : 8.6641 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 | | 0.949387 | | 3 1 | 2 5 | 126 | | 0.227858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033300 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.043865 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.033652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0951 % Double Excitation Contribution (+/-): 0.7787 % / 2.1262 % ||T1||/||T2|| : 5.7814 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 | | -0.930817 | | 3 1 | 2 4 | 95 | | -0.240359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.070463 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.055630 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0189 % Double Excitation Contribution (+/-): 0.5378 % / 1.4434 % ||T1||/||T2|| : 7.0339 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 | | 0.435611 | | 1 3 | 2 1 | 173 | | 0.781248 | | 1 3 | 3 1 | 174 | | 0.297776 | | 1 3 | 4 1 | 175 | | -0.253616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.031185 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.045549 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.052186 | | 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.040304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028150 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2252717997 6.1299574922 2 0.2360464546 6.4231507664 3 0.5422270260 14.7547479331 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.954700362882178 @@ 4 2 -112.943925707986068 @@ 4 3 -112.637745136559914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3453 % Double Excitation Contribution : 7.6547 % ||T1||/||T2|| : 3.4733 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 | | 0.659390 | | 3 2 | 1 1 | 81 | | -0.659374 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.099039 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.099041 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.099041 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.099039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192193 Printed all double excitations greater than 0.055334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0062 % Double Excitation Contribution : 8.9938 % ||T1||/||T2|| : 3.1810 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 | | 0.654905 | | 3 2 | 1 1 | 81 | | 0.654920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.105847 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.105846 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.113617 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.113619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.190794 Printed all double excitations greater than 0.059979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0641 % Double Excitation Contribution : 9.9359 % ||T1||/||T2|| : 3.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.644942 | | 3 2 | 2 1 | 82 | | 0.644920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.124584 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.116529 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.116537 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.124593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.189804 Printed all double excitations greater than 0.063043 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2033183541 5.5325738517 2 0.2238081589 6.0901298019 3 0.5429491963 14.7743991871 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.976653808395454 @@ 4 2 -112.956164003616863 @@ 4 3 -112.637022966238391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9563 % Double Excitation Contribution (+/-): 0.3845 % / 1.6592 % ||T1||/||T2|| : 6.9232 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 | | 0.677775 | | 3 2 | 1 1 | 81 | | 0.677780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.042543 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.042544 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046547 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4984 % Double Excitation Contribution (+/-): 0.4238 % / 2.0778 % ||T1||/||T2|| : 6.2429 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 | | -0.677686 | | 3 2 | 1 1 | 81 | | 0.677692 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046750 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.046751 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.054784 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.031633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6339 % Double Excitation Contribution (+/-): 0.9124 % / 2.4537 % ||T1||/||T2|| : 5.3580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.670036 | | 3 2 | 2 1 | 82 | | 0.670230 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.045972 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.062837 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.058657 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.045958 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.058640 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.062820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036694 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 : -113.1799721625431943 Iter. 1: Coupled cluster CCSD energy : -113.0920731816547402 Iter. 2: Coupled cluster CCSD energy : -113.1204636536501340 Iter. 3: Coupled cluster CCSD energy : -113.1294081688427298 Iter. 4: Coupled cluster CCSD energy : -113.1293056066387663 Iter. 5: Coupled cluster CCSD energy : -113.1289846775898411 Iter. 6: Coupled cluster CCSD energy : -113.1287101563373056 Iter. 7: Coupled cluster CCSD energy : -113.1285603427222100 Iter. 8: Coupled cluster CCSD energy : -113.1285587399087404 Iter. 9: Coupled cluster CCSD energy : -113.1285500550740011 Iter. 10: Coupled cluster CCSD energy : -113.1285527322836089 Iter. 11: Coupled cluster CCSD energy : -113.1285508259278174 Iter. 12: Coupled cluster CCSD energy : -113.1285508231629677 CCSD energy converged to within 0.10D-07 is -113.128550823163 Final 2-norm of the CC vector function: 4.54992540D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6408650119 Total RSTAR energy: -113.1799721625 Total CCSD energy: -113.1285508232 +--------------------------------------------+ ! 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 0.1991821140 5.4200210309 2 0.3247824563 8.8377802037 3 0.4875610033 13.2672097867 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.929368709194847 @@ 1 2 -112.803768366837900 @@ 1 3 -112.640989819859016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3322 % Double Excitation Contribution : 7.6678 % ||T1||/||T2|| : 3.4701 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 | | -0.659853 | | 3 3 | 1 1 | 307 | | 0.659853 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.124149 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.059752 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.124149 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.059752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192179 Printed all double excitations greater than 0.055381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8088 % Double Excitation Contribution : 8.1912 % ||T1||/||T2|| : 3.3479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.227447 | | 1 1 | 3 5 | 223 | | 0.218022 | | 1 1 | 4 5 | 224 | | -0.223550 | | 2 2 | 1 1 | 276 | | 0.593348 | | 3 3 | 1 1 | 307 | | 0.593348 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.109956 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.114166 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109956 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.066958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.191634 Printed all double excitations greater than 0.057241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0855 % Double Excitation Contribution : 7.9145 % ||T1||/||T2|| : 3.4110 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 | | 0.316748 | | 1 1 | 2 5 | 222 | | -0.835190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064576 | | 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | -0.072471 | | 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | -0.072471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9014 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056265 -------------------------- 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 0.1452540799 3.9525645753 2 0.1729417057 4.7059831991 3 0.4094962162 11.1429588713 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.983296743296862 @@ 1 2 -112.955609117487114 @@ 1 3 -112.719054606973373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5520 % Double Excitation Contribution (+/-): 0.7233 % / 0.7247 % ||T1||/||T2|| : 8.2499 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 | | 0.677043 | | 3 3 | 1 1 | 307 | | 0.677043 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.059674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1730 % Double Excitation Contribution (+/-): 0.2348 % / 1.5923 % ||T1||/||T2|| : 7.3303 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 | | -0.678819 | | 3 3 | 1 1 | 307 | | 0.678819 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.083167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3244 % Double Excitation Contribution (+/-): 0.3006 % / 1.3750 % ||T1||/||T2|| : 7.6604 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 | | -0.262992 | | 1 1 | 2 5 | 222 | | -0.765988 | | 1 1 | 3 5 | 223 | | -0.401573 | | 1 1 | 4 5 | 224 | | 0.381530 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.033779 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.033779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025889 ******************************************************************************* -------------------------- 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 0.2199760421 5.9858525975 2 0.4175068367 11.3609389449 3 0.4484890924 12.2040090059 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.908574781100924 @@ 2 2 -112.711043986420563 @@ 2 3 -112.680061730812540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3630 % Double Excitation Contribution : 5.6370 % ||T1||/||T2|| : 4.0914 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 | | 0.937580 | | 2 1 | 2 5 | 126 | | 0.208230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.061617 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070265 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.101221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8399 % Double Excitation Contribution : 25.1601 % ||T1||/||T2|| : 1.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.366491 | | 2 1 | 1 4 | 94 | | 0.720854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.329984 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.149459 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.113861 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.180999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9115 Printed all single excitations greater than 0.173020 Printed all double excitations greater than 0.100320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8594 % Double Excitation Contribution : 11.1406 % ||T1||/||T2|| : 2.8242 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 | | 0.462541 | | 1 2 | 2 1 | 157 | | 0.678468 | | 1 2 | 3 1 | 158 | | 0.251078 | | 1 2 | 4 1 | 159 | | -0.197657 | | 2 1 | 1 4 | 94 | | 0.297835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.141536 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.080337 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.074283 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.098292 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.106575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.188530 Printed all double excitations greater than 0.066755 ******************************************************************************* -------------------------- 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 0.1625502605 4.4232175914 2 0.3493427070 9.5060986220 3 0.4119756720 11.2104282952 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.966000562680435 @@ 2 2 -112.779208116130945 @@ 2 3 -112.716575151190582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7370 % Double Excitation Contribution (+/-): 0.2238 % / 1.0392 % ||T1||/||T2|| : 8.8418 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 | | 0.947993 | | 2 1 | 2 5 | 126 | | 0.238010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.023937 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038688 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5440 % Double Excitation Contribution (+/-): 0.3879 % / 3.0681 % ||T1||/||T2|| : 5.2854 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 | | -0.919909 | | 2 1 | 2 4 | 95 | | -0.236779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.042908 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.090605 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.038513 | | 1 1 2 1 | 47 21 1 4 | 202 186 | (-) 42012 | 0.038725 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.043304 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.074359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7645 % Double Excitation Contribution (+/-): 0.2776 % / 1.9578 % ||T1||/||T2|| : 6.6131 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 | | 0.319343 | | 1 2 | 2 1 | 157 | | 0.773705 | | 1 2 | 3 1 | 158 | | 0.375132 | | 1 2 | 4 1 | 159 | | -0.311158 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.034321 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.055702 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.036041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029903 ******************************************************************************* -------------------------- 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 0.2199760421 5.9858525975 2 0.4175068367 11.3609389449 3 0.4484890924 12.2040090059 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.908574781100938 @@ 3 2 -112.711043986420577 @@ 3 3 -112.680061730812540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3630 % Double Excitation Contribution : 5.6370 % ||T1||/||T2|| : 4.0914 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 | | 0.937580 | | 3 1 | 2 5 | 126 | | 0.208230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.061617 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.101221 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.070265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8399 % Double Excitation Contribution : 25.1601 % ||T1||/||T2|| : 1.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.366491 | | 3 1 | 1 4 | 94 | | 0.720854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.113861 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.149459 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.329984 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.180999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9115 Printed all single excitations greater than 0.173020 Printed all double excitations greater than 0.100320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8594 % Double Excitation Contribution : 11.1406 % ||T1||/||T2|| : 2.8242 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 | | 0.462541 | | 1 3 | 2 1 | 173 | | 0.678468 | | 1 3 | 3 1 | 174 | | 0.251078 | | 1 3 | 4 1 | 175 | | -0.197657 | | 3 1 | 1 4 | 94 | | 0.297835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.080337 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.141536 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.074283 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.098292 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.106575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.188530 Printed all double excitations greater than 0.066755 ******************************************************************************* -------------------------- 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 0.1625502605 4.4232175914 2 0.3493427070 9.5060986220 3 0.4119756720 11.2104282952 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.966000562680435 @@ 3 2 -112.779208116130945 @@ 3 3 -112.716575151190582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7370 % Double Excitation Contribution (+/-): 0.2238 % / 1.0392 % ||T1||/||T2|| : 8.8418 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 | | 0.947993 | | 3 1 | 2 5 | 126 | | 0.238010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027464 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.038688 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.023937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5440 % Double Excitation Contribution (+/-): 0.3879 % / 3.0681 % ||T1||/||T2|| : 5.2854 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 | | -0.919909 | | 3 1 | 2 4 | 95 | | -0.236779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038513 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.090605 | | 1 1 3 1 | 31 21 1 4 | 202 186 | (-) 42012 | 0.038725 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.042908 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.074359 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.043304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7645 % Double Excitation Contribution (+/-): 0.2776 % / 1.9578 % ||T1||/||T2|| : 6.6131 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 | | 0.319343 | | 1 3 | 2 1 | 173 | | 0.773705 | | 1 3 | 3 1 | 174 | | 0.375132 | | 1 3 | 4 1 | 175 | | -0.311158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034321 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.036041 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.055702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029903 ******************************************************************************* -------------------------- 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 0.1955067098 5.3200081951 2 0.1991822810 5.4200255749 3 0.5447405582 14.8231446239 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.933044113395852 @@ 4 2 -112.929368542207911 @@ 4 3 -112.583810264964640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1535 % Double Excitation Contribution : 7.8465 % ||T1||/||T2|| : 3.4270 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 | | 0.659053 | | 3 2 | 1 1 | 81 | | -0.659053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.102408 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102408 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.102408 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.102408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191993 Printed all double excitations greater than 0.056023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4301 % Double Excitation Contribution : 10.5699 % ||T1||/||T2|| : 2.9087 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 | | 0.649399 | | 3 2 | 1 1 | 81 | | 0.649400 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.116016 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116016 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.128347 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.128347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.189135 Printed all double excitations greater than 0.065023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6564 % Double Excitation Contribution : 8.3436 % ||T1||/||T2|| : 3.3144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.652580 | | 3 2 | 2 1 | 82 | | 0.652564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.105280 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.077997 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.077999 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.105282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.191475 Printed all double excitations greater than 0.057770 ******************************************************************************* -------------------------- 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 0.1729422087 4.7059968866 2 0.1894791833 5.1559908567 3 0.5287610619 14.3883204112 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.955608614480852 @@ 4 2 -112.939071639856266 @@ 4 3 -112.599789761241865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1730 % Double Excitation Contribution (+/-): 0.2348 % / 1.5922 % ||T1||/||T2|| : 7.3303 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 | | 0.678826 | | 3 2 | 1 1 | 81 | | 0.678818 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.036391 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.036390 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046773 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4594 % Double Excitation Contribution (+/-): 0.2321 % / 2.3085 % ||T1||/||T2|| : 6.1936 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 | | -0.677934 | | 3 2 | 1 1 | 81 | | 0.677922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.043225 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.043226 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060314 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8201 % Double Excitation Contribution (+/-): 7.3861 % / 91.7938 % ||T1||/||T2|| : 0.0909 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 | | -0.059704 | | 3 2 | 1 1 | 81 | | 0.059700 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.241771 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.860022 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.201356 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.201349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.018112 Printed all double excitations greater than 0.199178 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 : -113.1285508231629677 Iter. 1: Coupled cluster CC3 energy : -113.1744682264374688 Iter. 2: Coupled cluster CC3 energy : -113.1684589410697868 Iter. 3: Coupled cluster CC3 energy : -113.1705523340436486 Iter. 4: Coupled cluster CC3 energy : -113.1717380429528816 Iter. 5: Coupled cluster CC3 energy : -113.1716765553874495 Iter. 6: Coupled cluster CC3 energy : -113.1717307916812416 Iter. 7: Coupled cluster CC3 energy : -113.1717463289969601 Iter. 8: Coupled cluster CC3 energy : -113.1717451657539186 Iter. 9: Coupled cluster CC3 energy : -113.1717455703310833 Iter. 10: Coupled cluster CC3 energy : -113.1717454195467241 Iter. 11: Coupled cluster CC3 energy : -113.1717455957779634 Iter. 12: Coupled cluster CC3 energy : -113.1717456735480027 Iter. 13: Coupled cluster CC3 energy : -113.1717456882818169 Iter. 14: Coupled cluster CC3 energy : -113.1717456972343712 CC3 energy converged to within 0.10D-07 is -113.171745697234 Final 2-norm of the CC vector function: 6.50239507D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6408650119 Total RSTAR energy: -113.1285508232 Total CC3 energy: -113.1717456972 +--------------------------------------------+ ! 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= 0.487561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070202535 5.6333076578 2 0.3230942120 8.7918407390 3 0.4685570157 12.7500849793 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.964725443712751 @@ 1 2 -112.848651485225375 @@ 1 3 -112.703188681504685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2897 % Double Excitation Contribution : 11.7103 % ||T1||/||T2|| : 2.7458 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 | | -0.645414 | | 3 3 | 1 1 | 307 | | 0.645414 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.165415 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.089239 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.165415 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.089239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.187925 Printed all double excitations greater than 0.068441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0842 % Double Excitation Contribution : 19.9158 % ||T1||/||T2|| : 2.0053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.233011 | | 1 1 | 3 5 | 223 | | 0.216276 | | 1 1 | 4 5 | 224 | | -0.216027 | | 2 2 | 1 1 | 276 | | 0.537261 | | 3 3 | 1 1 | 307 | | 0.537261 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.179713 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.093229 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.228129 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.179713 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.093229 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.105862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.178980 Printed all double excitations greater than 0.089254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1127 % Double Excitation Contribution : 18.8873 % ||T1||/||T2|| : 2.0723 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 | | 0.463124 | | 1 1 | 2 5 | 222 | | -0.703596 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.149472 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.092149 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.149472 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.092149 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.091408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8829 Printed all single excitations greater than 0.180125 Printed all double excitations greater than 0.086919 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= 0.468557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207161 5.637137 2 0.322845 8.785048 3 0.468793 12.756505 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= 0.468793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207160 5.637119 2 0.322844 8.785020 3 0.468790 12.756417 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.702955978216309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3779 % Double Excitation Contribution : 11.6221 % ||T1||/||T2|| : 2.7576 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 | | -0.645751 | | 3 3 | 1 1 | 307 | | 0.645751 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.164501 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.088692 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.164501 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.088692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.188019 Printed all double excitations greater than 0.068182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5471 % Double Excitation Contribution : 19.4529 % ||T1||/||T2|| : 2.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.232153 | | 1 1 | 3 5 | 223 | | 0.215928 | | 1 1 | 4 5 | 224 | | -0.215965 | | 2 2 | 1 1 | 276 | | 0.539919 | | 3 3 | 1 1 | 307 | | 0.539919 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.177662 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.091853 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.223327 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.177662 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.091853 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.106096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.179496 Printed all double excitations greater than 0.088211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5569 % Double Excitation Contribution : 18.4431 % ||T1||/||T2|| : 2.1029 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 | | 0.449996 | | 1 1 | 2 5 | 222 | | -0.715169 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.145493 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.090273 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.145493 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.090273 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.091326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8837 Printed all single excitations greater than 0.180618 Printed all double excitations greater than 0.085891 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= 0.322844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208155 5.664189 2 0.321743 8.755077 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= 0.321743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208158 5.664259 2 0.321741 8.755018 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.850004708066663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9546 % Double Excitation Contribution : 11.0454 % ||T1||/||T2|| : 2.8379 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 | | -0.647942 | | 3 3 | 1 1 | 307 | | 0.647942 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.158491 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.085075 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.158491 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.085075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.188631 Printed all double excitations greater than 0.066469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1652 % Double Excitation Contribution : 16.8348 % ||T1||/||T2|| : 2.2226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.227316 | | 1 1 | 3 5 | 223 | | 0.213828 | | 1 1 | 4 5 | 224 | | -0.215498 | | 2 2 | 1 1 | 276 | | 0.554745 | | 3 3 | 1 1 | 307 | | 0.554745 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.165164 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.083491 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.195325 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.165164 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.083491 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.106401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.182390 Printed all double excitations greater than 0.082060 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208850 5.683108 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208849 5.683069 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 -112.962896748820128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3111 % Double Excitation Contribution : 10.6889 % ||T1||/||T2|| : 2.8906 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 | | -0.649290 | | 3 3 | 1 1 | 307 | | 0.649290 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.154724 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.082761 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.154724 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.082761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.189009 Printed all double excitations greater than 0.065388 -------------------------- 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= 0.409496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1617674372 4.4019158872 2 0.1861331236 5.0649399394 3 0.3990471870 10.8586263239 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -113.009978260002228 @@ 1 2 -112.985612573675638 @@ 1 3 -112.772698510212919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5953 % Double Excitation Contribution (+/-): 1.5301 % / 0.8746 % ||T1||/||T2|| : 6.3706 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 | | 0.674120 | | 3 3 | 1 1 | 307 | | 0.674120 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8861 % Double Excitation Contribution (+/-): 0.2724 % / 2.8415 % ||T1||/||T2|| : 5.5780 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 | | -0.674600 | | 3 3 | 1 1 | 307 | | 0.674600 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.124756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5698 % Double Excitation Contribution (+/-): 0.3965 % / 2.0337 % ||T1||/||T2|| : 6.3363 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 | | -0.278741 | | 1 1 | 2 5 | 222 | | -0.775086 | | 1 1 | 3 5 | 223 | | -0.375737 | | 1 1 | 4 5 | 224 | | 0.360550 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.041716 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.041716 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.031658 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.031658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 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= 0.399047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161732 4.400952 2 0.186142 5.065172 3 0.399159 10.861673 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= 0.399159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161733 4.400982 2 0.186143 5.065196 3 0.399158 10.861652 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.772587318663312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6094 % Double Excitation Contribution (+/-): 1.5166 % / 0.8740 % ||T1||/||T2|| : 6.3899 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 | | 0.674174 | | 3 3 | 1 1 | 307 | | 0.674174 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9035 % Double Excitation Contribution (+/-): 0.2721 % / 2.8244 % ||T1||/||T2|| : 5.5942 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 | | -0.674666 | | 3 3 | 1 1 | 307 | | 0.674666 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.124218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5740 % Double Excitation Contribution (+/-): 0.3955 % / 2.0305 % ||T1||/||T2|| : 6.3419 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 | | -0.278712 | | 1 1 | 2 5 | 222 | | -0.775102 | | 1 1 | 3 5 | 223 | | -0.375792 | | 1 1 | 4 5 | 224 | | 0.360609 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.041649 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.041649 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.031631 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.031631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197559 Printed all double excitations greater than 0.031151 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= 0.186143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161222 4.387066 2 0.186382 5.071708 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= 0.186382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161223 4.387112 2 0.186383 5.071745 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.985362500757020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8300 % Double Excitation Contribution (+/-): 1.3046 % / 0.8654 % ||T1||/||T2|| : 6.7144 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 | | 0.674991 | | 3 3 | 1 1 | 307 | | 0.674991 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.087198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1829 % Double Excitation Contribution (+/-): 0.2691 % / 2.5479 % ||T1||/||T2|| : 5.8735 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 | | -0.675722 | | 3 3 | 1 1 | 307 | | 0.675722 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.115182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033568 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161183 4.386011 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -113.010562768444103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8496 % Double Excitation Contribution (+/-): 1.2860 % / 0.8645 % ||T1||/||T2|| : 6.7455 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 | | 0.675062 | | 3 3 | 1 1 | 307 | | 0.675062 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.086356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029329 ******************************************************************************* -------------------------- 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= 0.448489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2203609759 5.9963271814 2 0.3751433699 10.2081703724 3 0.4485826848 12.2065557871 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.951384721287624 @@ 2 2 -112.796602327324933 @@ 2 3 -112.723163012395020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6027 % Double Excitation Contribution : 8.3973 % ||T1||/||T2|| : 3.3028 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 | | 0.928669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.102991 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.138889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1708 % Double Excitation Contribution : 57.8292 % ||T1||/||T2|| : 0.8539 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 | | 0.610246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.531141 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.268801 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.329207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.129878 Printed all double excitations greater than 0.152091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4672 % Double Excitation Contribution : 20.5328 % ||T1||/||T2|| : 1.9673 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 | | 0.325234 | | 1 2 | 2 1 | 157 | | 0.729806 | | 1 2 | 3 1 | 158 | | 0.288723 | | 1 2 | 4 1 | 159 | | -0.241327 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.144659 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.231698 | | 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.114220 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.177765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.178289 Printed all double excitations greater than 0.090626 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= 0.448583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220360 5.996308 2 0.375140 10.208065 3 0.448582 12.206540 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.723163609594621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6027 % Double Excitation Contribution : 8.3973 % ||T1||/||T2|| : 3.3028 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 | | 0.928669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.102991 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.138889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1705 % Double Excitation Contribution : 57.8295 % ||T1||/||T2|| : 0.8539 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 | | 0.610246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.531141 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.268802 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.329209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.129878 Printed all double excitations greater than 0.152091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4674 % Double Excitation Contribution : 20.5326 % ||T1||/||T2|| : 1.9673 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 | | 0.325234 | | 1 2 | 2 1 | 157 | | 0.729807 | | 1 2 | 3 1 | 158 | | 0.288724 | | 1 2 | 4 1 | 159 | | -0.241328 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.144659 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.231698 | | 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.114220 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.177762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.178289 Printed all double excitations greater than 0.090626 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= 0.375140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220860 6.009897 2 0.377696 10.277642 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= 0.377696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220842 6.009416 2 0.377612 10.275352 Converged root to diff. 0.000084 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.794133451644825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7995 % Double Excitation Contribution : 8.2005 % ||T1||/||T2|| : 3.3458 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 | | 0.929526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068473 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.100791 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.136693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.191624 Printed all double excitations greater than 0.057273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0835 % Double Excitation Contribution : 56.9165 % ||T1||/||T2|| : 0.8700 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 | | 0.616013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.525713 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.262167 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.328407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.131276 Printed all double excitations greater than 0.150886 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221866 6.037283 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221860 6.037118 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.949885689675526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1459 % Double Excitation Contribution : 7.8541 % ||T1||/||T2|| : 3.4252 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 | | 0.930995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068163 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096848 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.132670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191985 Printed all double excitations greater than 0.056050 ******************************************************************************* -------------------------- 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= 0.411976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627812859 4.4295041121 2 0.3322375361 9.0406432434 3 0.3866550167 10.5214182173 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.008964411360807 @@ 2 2 -112.839508161148217 @@ 2 3 -112.785090680489660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9951 % Double Excitation Contribution (+/-): 0.3574 % / 1.6476 % ||T1||/||T2|| : 6.9912 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 | | 0.944110 | | 2 1 | 2 5 | 126 | | 0.220356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036974 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.055692 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036835 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.032100 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7570 % Double Excitation Contribution (+/-): 2.2479 % / 11.9951 % ||T1||/||T2|| : 2.4538 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 | | -0.859048 | | 2 1 | 2 4 | 95 | | -0.213785 | | 2 1 | 1 5 | 125 | | 0.218241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.129976 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.193166 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.079116 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.087258 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.203980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.185210 Printed all double excitations greater than 0.075480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9805 % Double Excitation Contribution (+/-): 9.4401 % / 51.5794 % ||T1||/||T2|| : 0.7993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.225475 | | 1 2 | 4 1 | 159 | | 0.130508 | | 2 1 | 1 4 | 94 | | -0.510778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.429323 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.260020 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.166960 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.460255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9058 Printed all single excitations greater than 0.124869 Printed all double excitations greater than 0.156230 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= 0.386655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163003 4.435532 2 0.332817 9.056404 3 0.387622 10.547730 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= 0.387622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162996 4.435343 2 0.332796 9.055833 3 0.387587 10.546791 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.784158259464107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0083 % Double Excitation Contribution (+/-): 0.3549 % / 1.6368 % ||T1||/||T2|| : 7.0149 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 | | 0.944225 | | 2 1 | 2 5 | 126 | | 0.220588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036726 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.055417 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036580 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.031986 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0393 % Double Excitation Contribution (+/-): 2.1733 % / 11.7874 % ||T1||/||T2|| : 2.4825 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 | | -0.861181 | | 2 1 | 2 4 | 95 | | -0.214282 | | 2 1 | 1 5 | 125 | | 0.215443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.127579 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.190935 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.078250 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.086925 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.202141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.185515 Printed all double excitations greater than 0.074728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9894 % Double Excitation Contribution (+/-): 9.4821 % / 51.5285 % ||T1||/||T2|| : 0.7994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.232491 | | 1 2 | 3 1 | 158 | | -0.125415 | | 1 2 | 4 1 | 159 | | 0.133407 | | 2 1 | 1 4 | 94 | | -0.506247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.427630 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.260652 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.168401 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.461011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.124883 Printed all double excitations greater than 0.156219 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= 0.332796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163462 4.448038 2 0.333975 9.087920 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= 0.333975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163456 4.447853 2 0.333955 9.087383 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.837790517333488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0356 % Double Excitation Contribution (+/-): 0.3500 % / 1.6143 % ||T1||/||T2|| : 7.0645 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 | | 0.944466 | | 2 1 | 2 5 | 126 | | 0.221048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036214 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.054833 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036063 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.031745 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6099 % Double Excitation Contribution (+/-): 2.0265 % / 11.3637 % ||T1||/||T2|| : 2.5433 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 | | -0.865417 | | 2 1 | 2 4 | 95 | | -0.215295 | | 2 1 | 1 5 | 125 | | 0.209795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.122736 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.186460 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.076473 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.086126 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.198236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.186129 Printed all double excitations greater than 0.073185 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164766 4.483506 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164761 4.483364 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -113.006985100678691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1096 % Double Excitation Contribution (+/-): 0.3370 % / 1.5534 % ||T1||/||T2|| : 7.2041 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 | | 0.945103 | | 2 1 | 2 5 | 126 | | 0.222300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.034860 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.053284 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.034612 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.031041 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027498 ******************************************************************************* -------------------------- 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= 0.448489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2203609759 5.9963271814 2 0.3751433699 10.2081703724 3 0.4485826848 12.2065557871 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.951384721287639 @@ 3 2 -112.796602327324948 @@ 3 3 -112.723163012395020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6027 % Double Excitation Contribution : 8.3973 % ||T1||/||T2|| : 3.3028 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 | | 0.928669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.138889 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.102991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1708 % Double Excitation Contribution : 57.8292 % ||T1||/||T2|| : 0.8539 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 | | 0.610246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.268801 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.531141 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.329207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.129878 Printed all double excitations greater than 0.152091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4672 % Double Excitation Contribution : 20.5328 % ||T1||/||T2|| : 1.9673 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 | | 0.325234 | | 1 3 | 2 1 | 173 | | 0.729806 | | 1 3 | 3 1 | 174 | | 0.288723 | | 1 3 | 4 1 | 175 | | -0.241327 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.144659 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.177765 | | 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.114220 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.231698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.178289 Printed all double excitations greater than 0.090626 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= 0.448583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220360 5.996308 2 0.375140 10.208065 3 0.448582 12.206540 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.723163609594607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6027 % Double Excitation Contribution : 8.3973 % ||T1||/||T2|| : 3.3028 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 | | 0.928669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.138889 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.102991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1705 % Double Excitation Contribution : 57.8295 % ||T1||/||T2|| : 0.8539 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 | | 0.610246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.268802 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.531141 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.329209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.129878 Printed all double excitations greater than 0.152091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4674 % Double Excitation Contribution : 20.5326 % ||T1||/||T2|| : 1.9673 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 | | 0.325234 | | 1 3 | 2 1 | 173 | | 0.729807 | | 1 3 | 3 1 | 174 | | 0.288724 | | 1 3 | 4 1 | 175 | | -0.241328 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.144659 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.177762 | | 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.114220 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.231698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.178289 Printed all double excitations greater than 0.090626 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= 0.375140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220860 6.009897 2 0.377696 10.277642 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= 0.377696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220842 6.009416 2 0.377612 10.275352 Converged root to diff. 0.000084 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.794133451644825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7995 % Double Excitation Contribution : 8.2005 % ||T1||/||T2|| : 3.3458 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 | | 0.929526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068473 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.136693 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.100791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.191624 Printed all double excitations greater than 0.057273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0835 % Double Excitation Contribution : 56.9165 % ||T1||/||T2|| : 0.8700 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 | | 0.616013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.262167 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.525713 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.328407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.131276 Printed all double excitations greater than 0.150886 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221866 6.037283 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221860 6.037118 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.949885689675526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1459 % Double Excitation Contribution : 7.8541 % ||T1||/||T2|| : 3.4252 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 | | 0.930995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068163 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.132670 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191985 Printed all double excitations greater than 0.056050 ******************************************************************************* -------------------------- 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= 0.411976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627812859 4.4295041121 2 0.3322375361 9.0406432434 3 0.3866550167 10.5214182173 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.008964411360807 @@ 3 2 -112.839508161148231 @@ 3 3 -112.785090680489674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9951 % Double Excitation Contribution (+/-): 0.3574 % / 1.6476 % ||T1||/||T2|| : 6.9912 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 | | 0.944110 | | 3 1 | 2 5 | 126 | | 0.220356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036835 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.055692 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039510 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036974 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.032100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7570 % Double Excitation Contribution (+/-): 2.2479 % / 11.9951 % ||T1||/||T2|| : 2.4538 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 | | -0.859048 | | 3 1 | 2 4 | 95 | | -0.213785 | | 3 1 | 1 5 | 125 | | 0.218241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.079116 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.193166 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.129976 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.203980 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.087258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.185210 Printed all double excitations greater than 0.075480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9805 % Double Excitation Contribution (+/-): 9.4401 % / 51.5794 % ||T1||/||T2|| : 0.7993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.225475 | | 1 3 | 4 1 | 175 | | 0.130508 | | 3 1 | 1 4 | 94 | | -0.510778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.429323 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.260020 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.460255 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.166960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9058 Printed all single excitations greater than 0.124869 Printed all double excitations greater than 0.156230 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= 0.386655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163003 4.435532 2 0.332817 9.056404 3 0.387622 10.547730 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= 0.387622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162996 4.435343 2 0.332796 9.055833 3 0.387587 10.546791 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.784158259464121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0083 % Double Excitation Contribution (+/-): 0.3549 % / 1.6368 % ||T1||/||T2|| : 7.0149 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 | | 0.944225 | | 3 1 | 2 5 | 126 | | 0.220588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036580 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.055417 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039286 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036726 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.031986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0393 % Double Excitation Contribution (+/-): 2.1733 % / 11.7874 % ||T1||/||T2|| : 2.4825 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 | | -0.861181 | | 3 1 | 2 4 | 95 | | -0.214282 | | 3 1 | 1 5 | 125 | | 0.215443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.078250 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.190935 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.127579 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.202141 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.086925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.185515 Printed all double excitations greater than 0.074728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9894 % Double Excitation Contribution (+/-): 9.4821 % / 51.5285 % ||T1||/||T2|| : 0.7994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.232491 | | 1 3 | 3 1 | 174 | | -0.125415 | | 1 3 | 4 1 | 175 | | 0.133407 | | 3 1 | 1 4 | 94 | | -0.506247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.427630 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.260652 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.461011 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.168401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.124883 Printed all double excitations greater than 0.156219 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= 0.332796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163462 4.448038 2 0.333975 9.087920 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= 0.333975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163456 4.447853 2 0.333955 9.087383 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.837790517333502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0356 % Double Excitation Contribution (+/-): 0.3500 % / 1.6143 % ||T1||/||T2|| : 7.0645 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 | | 0.944466 | | 3 1 | 2 5 | 126 | | 0.221048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036063 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.054833 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038817 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036214 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.031745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6099 % Double Excitation Contribution (+/-): 2.0265 % / 11.3637 % ||T1||/||T2|| : 2.5433 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 | | -0.865417 | | 3 1 | 2 4 | 95 | | -0.215295 | | 3 1 | 1 5 | 125 | | 0.209795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.076473 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.186460 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.122736 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.198236 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.086126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.186129 Printed all double excitations greater than 0.073185 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164766 4.483506 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164761 4.483364 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -113.006985100678705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1096 % Double Excitation Contribution (+/-): 0.3370 % / 1.5534 % ||T1||/||T2|| : 7.2041 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 | | 0.945103 | | 3 1 | 2 5 | 126 | | 0.222300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.034612 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.053284 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037463 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.034860 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.031041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027498 ******************************************************************************* -------------------------- 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= 0.544741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2035984726 5.5401962630 2 0.2065747564 5.6211850657 3 0.4672496926 12.7145109064 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.968147224613844 @@ 4 2 -112.965170940787829 @@ 4 3 -112.704496004667305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9343 % Double Excitation Contribution : 14.0657 % ||T1||/||T2|| : 2.4717 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 | | 0.636407 | | 3 2 | 1 1 | 81 | | -0.636407 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.149669 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.149669 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.149669 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.149669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.185401 Printed all double excitations greater than 0.075009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0713 % Double Excitation Contribution : 16.9287 % ||T1||/||T2|| : 2.2152 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 | | 0.626008 | | 3 2 | 1 1 | 81 | | 0.626008 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.156886 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.156886 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.170314 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.170314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.182287 Printed all double excitations greater than 0.082289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5034 % Double Excitation Contribution : 98.4966 % ||T1||/||T2|| : 0.1235 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 | | 0.040152 | | 3 2 | 1 1 | 81 | | 0.040152 | | 4 1 | 1 5 | 65 | | -0.098012 | | 4 1 | 3 5 | 67 | | -0.035845 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.913358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.024523 Printed all double excitations greater than 0.198491 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= 0.467250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203994 5.550948 2 0.207170 5.637384 3 0.471029 12.817360 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= 0.471029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203972 5.550365 2 0.207140 5.636573 3 0.470852 12.812546 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= 0.470852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203974 5.550408 2 0.207142 5.636622 3 0.470861 12.812772 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.700884964429505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4970 % Double Excitation Contribution : 13.5030 % ||T1||/||T2|| : 2.5310 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 | | 0.638547 | | 3 2 | 1 1 | 81 | | -0.638547 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.145699 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.145699 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.145699 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.145699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.186008 Printed all double excitations greater than 0.073493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6225 % Double Excitation Contribution : 16.3775 % ||T1||/||T2|| : 2.2596 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 | | 0.628138 | | 3 2 | 1 1 | 81 | | 0.628138 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.153415 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.153415 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.166830 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.166830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.182891 Printed all double excitations greater than 0.080938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5324 % Double Excitation Contribution : 98.4676 % ||T1||/||T2|| : 0.1248 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 | | 0.039240 | | 3 2 | 1 1 | 81 | | 0.039240 | | 4 1 | 1 5 | 65 | | -0.100057 | | 4 1 | 3 5 | 67 | | -0.036251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.913062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.024758 Printed all double excitations greater than 0.198462 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= 0.207142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205200 5.583777 2 0.208856 5.683260 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= 0.208856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205189 5.583466 2 0.208844 5.682934 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.962901699262090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9023 % Double Excitation Contribution : 12.0977 % ||T1||/||T2|| : 2.6956 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 | | 0.643858 | | 3 2 | 1 1 | 81 | | -0.643858 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.135430 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.135430 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135430 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.135430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.187512 Printed all double excitations greater than 0.069564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0411 % Double Excitation Contribution : 14.9589 % ||T1||/||T2|| : 2.3843 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 | | 0.633580 | | 3 2 | 1 1 | 81 | | 0.633580 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.144288 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.144288 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.157613 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.157613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.184435 Printed all double excitations greater than 0.077353 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205208 5.584000 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.966537478373240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9150 % Double Excitation Contribution : 12.0850 % ||T1||/||T2|| : 2.6972 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 | | 0.643905 | | 3 2 | 1 1 | 81 | | -0.643905 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.135341 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.135341 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135341 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.135341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.187526 Printed all double excitations greater than 0.069527 ******************************************************************************* -------------------------- 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= 0.528761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1860944508 5.0638875994 2 0.1985785930 5.4035983902 3 0.4212532025 11.4628827438 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.985651246458701 @@ 4 2 -112.973167104225197 @@ 4 3 -112.750492494700978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6510 % Double Excitation Contribution (+/-): 0.2739 % / 3.0751 % ||T1||/||T2|| : 5.3721 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 | | 0.673705 | | 3 2 | 1 1 | 81 | | 0.673705 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.058448 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.058448 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.073572 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.073572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6531 % Double Excitation Contribution (+/-): 0.2882 % / 4.0587 % ||T1||/||T2|| : 4.6909 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 | | -0.671750 | | 3 2 | 1 1 | 81 | | 0.671750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.064062 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.064062 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.086110 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.086110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1699 % Double Excitation Contribution (+/-): 7.3939 % / 91.4362 % ||T1||/||T2|| : 0.1088 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 | | -0.074258 | | 3 2 | 1 1 | 81 | | 0.074258 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.243042 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.864911 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.207684 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.207684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.021632 Printed all double excitations greater than 0.198827 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= 0.421253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186129 5.064825 2 0.199092 5.417571 3 0.426692 11.610889 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= 0.426692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186123 5.064676 2 0.199065 5.416843 3 0.426431 11.603791 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= 0.426431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186121 5.064618 2 0.199063 5.416793 3 0.426444 11.604133 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.745301639877766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8570 % Double Excitation Contribution (+/-): 0.2727 % / 2.8703 % ||T1||/||T2|| : 5.5513 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 | | 0.674491 | | 3 2 | 1 1 | 81 | | 0.674491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.055344 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.055344 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.070326 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8852 % Double Excitation Contribution (+/-): 0.2852 % / 3.8296 % ||T1||/||T2|| : 4.8273 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 | | -0.672641 | | 3 2 | 1 1 | 81 | | 0.672641 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061087 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.061087 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.083057 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.083057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1306 % Double Excitation Contribution (+/-): 7.4281 % / 91.4413 % ||T1||/||T2|| : 0.1069 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 | | -0.072993 | | 3 2 | 1 1 | 81 | | 0.072993 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.199605 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.243636 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.864699 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.207522 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.207522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.021266 Printed all double excitations greater than 0.198866 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= 0.199063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186364 5.071227 2 0.200064 5.444030 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= 0.200064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186370 5.071384 2 0.200070 5.444168 Converged root to diff. -0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.971676195160043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1693 % Double Excitation Contribution (+/-): 0.2693 % / 2.5614 % ||T1||/||T2|| : 5.8589 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 | | 0.675670 | | 3 2 | 1 1 | 81 | | 0.675670 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.050482 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.050482 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065154 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.065154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2471 % Double Excitation Contribution (+/-): 0.2792 % / 3.4736 % ||T1||/||T2|| : 5.0642 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 | | -0.674020 | | 3 2 | 1 1 | 81 | | 0.674020 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056375 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.056375 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.078077 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.078077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038745 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186380 5.071661 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.985365596418276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1821 % Double Excitation Contribution (+/-): 0.2690 % / 2.5490 % ||T1||/||T2|| : 5.8726 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 | | 0.675718 | | 3 2 | 1 1 | 81 | | 0.675718 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.050276 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.050276 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.064947 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.064947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033573 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6408650119 Total MP2 energy: -113.1448463536 Total CC2 energy: -113.1799721625 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2360465 | 6.42315 | 51806.215 | 93.41 | | ^1A1 | 2 | 0.2965701 | 8.07008 | 65089.612 | 88.92 | | ^1A1 | 3 | 0.4732229 | 12.87705 | 103860.432 | 93.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1771899 | 4.82158 | 38888.692 | 98.26 | | ^3A1 | 2 | 0.2033214 | 5.53266 | 44623.899 | 97.96 | | ^3A1 | 3 | 0.4134176 | 11.24967 | 90734.676 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2313619 | 6.29568 | 50778.061 | 93.84 | | ^1B1 | 2 | 0.4382579 | 11.92560 | 96186.489 | 88.63 | | ^1B1 | 3 | 0.4638801 | 12.62282 | 101809.923 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1785100 | 4.85751 | 39178.426 | 98.69 | | ^3B1 | 2 | 0.3584644 | 9.75431 | 78673.844 | 97.10 | | ^3B1 | 3 | 0.4388377 | 11.94138 | 96313.735 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2313619 | 6.29568 | 50778.061 | 93.84 | | ^1B2 | 2 | 0.4382579 | 11.92560 | 96186.489 | 88.63 | | ^1B2 | 3 | 0.4638801 | 12.62282 | 101809.923 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1785100 | 4.85751 | 39178.426 | 98.69 | | ^3B2 | 2 | 0.3584644 | 9.75431 | 78673.844 | 97.10 | | ^3B2 | 3 | 0.4388377 | 11.94138 | 96313.735 | 98.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2252718 | 6.12996 | 49441.445 | 92.35 | | ^1A2 | 2 | 0.2360465 | 6.42315 | 51806.208 | 91.01 | | ^1A2 | 3 | 0.5422270 | 14.75475 | 119005.076 | 90.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2033184 | 5.53257 | 44623.220 | 97.96 | | ^3A2 | 2 | 0.2238082 | 6.09013 | 49120.213 | 97.50 | | ^3A2 | 3 | 0.5429492 | 14.77440 | 119163.574 | 96.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9439256757 2 ^1A1 -112.8834020639 3 ^1A1 -112.7067492127 1 ^3A1 -113.0027822409 2 ^3A1 -112.9766507177 3 ^3A1 -112.7665545539 1 ^1B1 -112.9486102932 2 ^1B1 -112.7417142680 3 ^1B1 -112.7160920176 1 ^3B1 -113.0014621185 2 ^3B1 -112.8215077513 3 ^3B1 -112.7411344919 1 ^1B2 -112.9486102932 2 ^1B2 -112.7417142680 3 ^1B2 -112.7160920176 1 ^3B2 -113.0014621185 2 ^3B2 -112.8215077513 3 ^3B2 -112.7411344919 1 ^1A2 -112.9547003629 2 ^1A2 -112.9439257080 3 ^1A2 -112.6377451366 1 ^3A2 -112.9766538084 2 ^3A2 -112.9561640036 3 ^3A2 -112.6370229662 Total SCF energy: -112.6408650119 Total RSTAR energy: -113.1799721625 Total CCSD energy: -113.1285508232 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1991821 | 5.42002 | 43715.421 | 92.33 | | ^1A1 | 2 | 0.3247825 | 8.83778 | 71281.509 | 91.81 | | ^1A1 | 3 | 0.4875610 | 13.26721 | 107007.270 | 92.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1452541 | 3.95256 | 31879.585 | 98.55 | | ^3A1 | 2 | 0.1729417 | 4.70598 | 37956.317 | 98.17 | | ^3A1 | 3 | 0.4094962 | 11.14296 | 89874.030 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2199760 | 5.98585 | 48279.160 | 94.36 | | ^1B1 | 2 | 0.4175068 | 11.36094 | 91632.158 | 74.84 | | ^1B1 | 3 | 0.4484891 | 12.20401 | 98431.977 | 88.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1625503 | 4.42322 | 35675.658 | 98.74 | | ^3B1 | 2 | 0.3493427 | 9.50610 | 76671.861 | 96.54 | | ^3B1 | 3 | 0.4119757 | 11.21043 | 90418.208 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2199760 | 5.98585 | 48279.160 | 94.36 | | ^1B2 | 2 | 0.4175068 | 11.36094 | 91632.158 | 74.84 | | ^1B2 | 3 | 0.4484891 | 12.20401 | 98431.977 | 88.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1625503 | 4.42322 | 35675.658 | 98.74 | | ^3B2 | 2 | 0.3493427 | 9.50610 | 76671.861 | 96.54 | | ^3B2 | 3 | 0.4119757 | 11.21043 | 90418.208 | 97.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1955067 | 5.32001 | 42908.763 | 92.15 | | ^1A2 | 2 | 0.1991823 | 5.42003 | 43715.457 | 89.43 | | ^1A2 | 3 | 0.5447406 | 14.82314 | 119556.732 | 91.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1729422 | 4.70600 | 37956.427 | 98.17 | | ^3A2 | 2 | 0.1894792 | 5.15599 | 41585.874 | 97.46 | | ^3A2 | 3 | 0.5287611 | 14.38832 | 116049.638 | 0.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9293687092 2 ^1A1 -112.8037683668 3 ^1A1 -112.6409898199 1 ^3A1 -112.9832967433 2 ^3A1 -112.9556091175 3 ^3A1 -112.7190546070 1 ^1B1 -112.9085747811 2 ^1B1 -112.7110439864 3 ^1B1 -112.6800617308 1 ^3B1 -112.9660005627 2 ^3B1 -112.7792081161 3 ^3B1 -112.7165751512 1 ^1B2 -112.9085747811 2 ^1B2 -112.7110439864 3 ^1B2 -112.6800617308 1 ^3B2 -112.9660005627 2 ^3B2 -112.7792081161 3 ^3B2 -112.7165751512 1 ^1A2 -112.9330441134 2 ^1A2 -112.9293685422 3 ^1A2 -112.5838102650 1 ^3A2 -112.9556086145 2 ^3A2 -112.9390716399 3 ^3A2 -112.5997897612 Total SCF energy: -112.6408650119 Total RSTAR energy: -113.1285508232 Total CC3 energy: -113.1717456972 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2088489 | 5.68307 | 45837.046 | 89.31 | | ^1A1 | 2 | 0.3217410 | 8.75502 | 70613.984 | 83.17 | | ^1A1 | 3 | 0.4687897 | 12.75642 | 102887.450 | 81.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1611829 | 4.38601 | 35375.564 | 97.85 | | ^3A1 | 2 | 0.1863832 | 5.07174 | 40906.383 | 97.18 | | ^3A1 | 3 | 0.3991584 | 10.86165 | 87605.137 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2218600 | 6.03712 | 48692.643 | 92.15 | | ^1B1 | 2 | 0.3776122 | 10.27535 | 82876.308 | 43.08 | | ^1B1 | 3 | 0.4485821 | 12.20654 | 98452.387 | 79.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1647606 | 4.48336 | 36160.771 | 98.11 | | ^3B1 | 2 | 0.3339552 | 9.08738 | 73294.689 | 86.61 | | ^3B1 | 3 | 0.3875874 | 10.54679 | 85065.609 | 38.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2218600 | 6.03712 | 48692.643 | 92.15 | | ^1B2 | 2 | 0.3776122 | 10.27535 | 82876.308 | 43.08 | | ^1B2 | 3 | 0.4485821 | 12.20654 | 98452.387 | 79.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1647606 | 4.48336 | 36160.771 | 98.11 | | ^3B2 | 2 | 0.3339552 | 9.08738 | 73294.689 | 86.61 | | ^3B2 | 3 | 0.3875874 | 10.54679 | 85065.609 | 38.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2052082 | 5.58400 | 45037.998 | 87.91 | | ^1A2 | 2 | 0.2088440 | 5.68293 | 45835.959 | 85.04 | | ^1A2 | 3 | 0.4708607 | 12.81277 | 103341.985 | 1.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1863801 | 5.07166 | 40905.704 | 97.18 | | ^3A2 | 2 | 0.2000695 | 5.44417 | 43910.180 | 96.25 | | ^3A2 | 3 | 0.4264441 | 11.60413 | 93593.651 | 1.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9628967488 2 ^1A1 -112.8500047081 3 ^1A1 -112.7029559782 1 ^3A1 -113.0105627684 2 ^3A1 -112.9853625008 3 ^3A1 -112.7725873187 1 ^1B1 -112.9498856897 2 ^1B1 -112.7941334516 3 ^1B1 -112.7231636096 1 ^3B1 -113.0069851007 2 ^3B1 -112.8377905173 3 ^3B1 -112.7841582595 1 ^1B2 -112.9498856897 2 ^1B2 -112.7941334516 3 ^1B2 -112.7231636096 1 ^3B2 -113.0069851007 2 ^3B2 -112.8377905173 3 ^3B2 -112.7841582595 1 ^1A2 -112.9665374784 2 ^1A2 -112.9629016993 3 ^1A2 -112.7008849644 1 ^3A2 -112.9853655964 2 ^3A2 -112.9716761952 3 ^3A2 -112.7453016399 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 118178.588 29725.391 Date and time (Linux) : Wed Jan 22 22:23:26 2020 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 hours 49 minutes 45 seconds Total wall time used in DALTON: 8 hours 15 minutes 27 seconds Date and time (Linux) : Wed Jan 22 22:23:26 2020 Host name : nazare066.cluster