************************************************************************ *************** 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 14:43:10 2020 Host name : nazare040.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.51437913 Isotope 1 6 : 0.00000000 0.00000000 -0.68562087 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6856208708 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.764705 0.000000 1.000000 0.000000 IC 2.764705 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 182796.72 MHz ( 6.097442 cm-1) @ Nuclear repulsion energy : 40.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00130781 0.00332412 0.01108807 Time used in DERHAM is 0.19 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.17 seconds Total CPU time used in HERMIT: 4.62 seconds Total wall time used in HERMIT: 1.32 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 -20.712894 -11.443033 -1.718455 -0.779110 -0.310509 -0.040899 Huckel EWMO eigenvalues for symmetry : 2 -0.848368 -0.174732 Huckel EWMO eigenvalues for symmetry : 3 -0.848368 -0.174732 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:43:11 2020 Host name : nazare040.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.15 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -109.563150956 6.88D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.945005 @ MULPOP C -1.09; O 1.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -110.588374803 2.08D+00 -1.03D+00 5 1 1 0 Virial theorem: -V/T = 1.893670 @ MULPOP C 0.48; O -0.48; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -110.691887517 2.90D-01 -1.04D-01 5 1 1 0 Virial theorem: -V/T = 1.918808 @ MULPOP C 0.22; O -0.22; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -110.697566705 8.87D-02 -5.68D-03 5 1 1 0 Virial theorem: -V/T = 1.917418 @ MULPOP C 0.26; O -0.26; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -110.698118309 2.23D-02 -5.52D-04 5 1 1 0 Virial theorem: -V/T = 1.917784 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 6 -110.698158077 3.54D-03 -3.98D-05 5 1 1 0 Virial theorem: -V/T = 1.917774 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 7 -110.698159201 4.90D-04 -1.12D-06 5 1 1 0 Virial theorem: -V/T = 1.917786 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 8 -110.698159225 6.96D-05 -2.39D-08 5 1 1 0 Virial theorem: -V/T = 1.917784 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 9 -110.698159225 1.01D-05 -5.10D-10 5 1 1 0 Virial theorem: -V/T = 1.917784 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 10 -110.698159225 1.22D-06 -1.16D-11 5 1 1 0 Virial theorem: -V/T = 1.917784 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 11 -110.698159225 2.84D-07 -1.14D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -110.698159225309 2.84D-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 -20.66302308 -11.30516592 -1.67768233 -0.78708297 -0.47137032 0.18678322 0.23486299 0.39582241 0.57292447 0.71963459 0.79069125 0.81254725 1.12971916 1.36176599 1.65881295 1.74981989 1.79304531 1.95941145 2.15331601 2.21545508 2.41175465 2.95869562 3.35869621 3.69279601 4.02333054 2 B1 -1.00231057 0.19342958 0.40379174 0.61867821 0.92151642 1.02899263 1.62486655 1.88531457 2.13167057 2.30617838 2.44569024 3.26462237 3.67726580 4.13798850 4.51864535 5.21349859 5.69378495 5.83265651 6.28382241 6.32924609 7.96409372 3 B2 -1.00231057 0.19342958 0.40379174 0.61867821 0.92151642 1.02899263 1.62486655 1.88531457 2.13167057 2.30617838 2.44569024 3.26462237 3.67726580 4.13798850 4.51864535 5.21349859 5.69378495 5.83265651 6.28382241 6.32924609 7.96409372 4 A2 0.57292447 1.36176599 1.79304531 2.21545508 3.69279601 4.02333054 4.81109285 5.09872736 5.81844434 7.44634016 8.31646880 9.53146799 11.05531115 12.11838661 14.59568395 22.93940895 E(LUMO) : 0.18678322 au (symmetry 1) - E(HOMO) : -0.47137032 au (symmetry 1) ------------------------------------------ gap : 0.65815354 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.590 0.948 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -110.698159225309 @ Nuclear repulsion: 40.000000000000 @ Electronic energy: -150.698159225309 @ Final gradient norm: 0.000000284155 Date and time (Linux) : Wed Jan 22 14:43:12 2020 Host name : nazare040.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 0.0080 1.0058 -0.0288 0.0009 0.0061 0.0034 0.0266 2 C :s 0.0172 0.0661 0.8955 -0.5455 -0.5391 -0.1028 0.3630 3 C :s 0.0100 0.0186 -0.1187 0.0064 -0.0169 0.7749 -1.1433 4 C :s -0.0239 -0.0777 -0.4517 0.3161 -0.1878 6.0803 10.4851 5 C :s -0.0068 -0.0273 -0.2565 0.2322 -0.3644 5.9573 -4.5875 6 C :pz 0.0142 0.1286 0.8590 -0.8236 0.8020 0.1479 -0.2490 7 C :pz -0.0081 -0.1120 -0.2388 0.1986 -0.2187 1.8046 -3.8071 8 C :pz -0.0090 -0.0640 -0.3331 0.3400 -0.0264 0.8904 13.1289 9 C :pz -0.0037 -0.0328 -0.2124 0.2150 -0.0859 1.5271 2.4609 10 C :dxx -0.0013 -0.0081 -0.0099 0.0143 -0.0109 0.0226 -0.0356 11 C :dyy -0.0013 -0.0081 -0.0099 0.0143 -0.0109 0.0226 -0.0356 12 C :dzz 0.0002 -0.0016 0.0182 -0.0136 0.0034 0.0550 -0.0564 13 C :dxx 0.0057 0.0308 0.0386 -0.0702 0.0521 -0.5072 0.5701 14 C :dyy 0.0057 0.0308 0.0386 -0.0702 0.0521 -0.5072 0.5701 15 C :dzz 0.0010 -0.0058 -0.0451 0.0242 -0.0187 0.0527 0.3938 16 C :dxx 0.0008 0.0031 0.0049 0.0045 0.0376 -0.7749 2.4984 17 C :dyy 0.0008 0.0031 0.0049 0.0045 0.0376 -0.7749 2.4984 18 C :dzz 0.0005 0.0020 0.0083 0.0041 0.0551 -0.3920 3.7197 19 C :fxxz 0.0007 0.0060 0.0084 -0.0093 0.0060 -0.0432 0.0165 20 C :fyyz 0.0007 0.0060 0.0084 -0.0093 0.0060 -0.0432 0.0165 21 C :fzzz 0.0008 0.0052 0.0077 -0.0085 0.0051 -0.0267 0.0335 22 C :fxxz 0.0003 0.0019 -0.0006 -0.0113 -0.0136 0.1390 -1.0888 23 C :fyyz 0.0003 0.0019 -0.0006 -0.0113 -0.0136 0.1390 -1.0888 24 C :fzzz -0.0000 -0.0015 -0.0063 -0.0023 -0.0186 0.1954 -0.9476 25 C :g500 -0.0004 -0.0024 -0.0031 0.0049 -0.0036 0.0202 -0.0280 26 C :g500 -0.0008 -0.0047 -0.0061 0.0097 -0.0072 0.0403 -0.0559 27 C :g500 -0.0004 -0.0021 0.0026 0.0004 -0.0013 0.0180 -0.0317 28 C :g500 -0.0004 -0.0024 -0.0031 0.0049 -0.0036 0.0202 -0.0280 29 C :g500 -0.0004 -0.0021 0.0026 0.0004 -0.0013 0.0180 -0.0317 30 C :g500 -0.0000 -0.0002 0.0046 -0.0031 0.0021 -0.0013 0.0125 31 O :s 1.0021 -0.0152 -0.0127 -0.0031 0.0007 -0.0402 -0.0079 32 O :s 0.0207 0.0399 0.9813 0.1953 0.2841 -0.3063 -0.1448 33 O :s 0.0001 0.0003 -0.0242 0.0247 -0.0027 -0.0025 0.1691 34 O :s -0.0028 0.0247 -0.0884 0.1952 0.1515 -3.9266 3.6711 35 O :s -0.0032 0.0008 -0.2170 0.0273 -0.1122 -6.1582 -23.4882 36 O :pz -0.0275 -0.0430 -0.4621 1.0718 -0.0845 -0.2067 -0.0342 37 O :pz 0.0100 -0.0257 -0.0161 0.0563 -0.0244 -0.2469 0.2967 38 O :pz 0.0200 0.1177 0.2682 -0.5056 0.0554 3.8494 -3.9819 39 O :pz 0.0066 0.0110 0.1121 -0.0977 0.0834 0.4002 3.4710 40 O :dxx -0.0017 -0.0006 0.0007 0.0033 -0.0012 0.0131 0.0005 41 O :dyy -0.0017 -0.0006 0.0007 0.0033 -0.0012 0.0131 0.0005 42 O :dzz 0.0017 0.0017 0.0029 -0.0025 0.0037 0.0185 0.0064 43 O :dxx -0.0009 -0.0052 -0.0088 0.0160 -0.0083 0.0251 -0.0064 44 O :dyy -0.0009 -0.0052 -0.0088 0.0160 -0.0083 0.0251 -0.0064 45 O :dzz -0.0066 0.0135 0.0312 -0.0258 0.0237 -0.1940 0.2237 46 O :dxx -0.0007 -0.0062 -0.0026 0.0376 -0.0042 0.0832 0.5611 47 O :dyy -0.0007 -0.0062 -0.0026 0.0376 -0.0042 0.0832 0.5611 48 O :dzz -0.0016 -0.0137 -0.0083 0.0632 0.0010 -0.1768 1.1519 49 O :fxxz 0.0001 0.0010 -0.0009 -0.0010 0.0019 -0.0119 0.0073 50 O :fyyz 0.0001 0.0010 -0.0009 -0.0010 0.0019 -0.0119 0.0073 52 O :fxxz -0.0005 -0.0111 -0.0157 0.0330 -0.0029 -0.2579 0.2762 53 O :fyyz -0.0005 -0.0111 -0.0157 0.0330 -0.0029 -0.2579 0.2762 54 O :fzzz -0.0004 -0.0111 -0.0184 0.0350 -0.0076 -0.2137 0.1833 57 O :g500 0.0002 -0.0015 -0.0018 0.0039 -0.0016 0.0143 0.0039 59 O :g500 0.0002 -0.0015 -0.0018 0.0039 -0.0016 0.0143 0.0039 Orbital 8 9 10 11 12 13 14 1 C :s 0.0017 -0.0000 0.0285 0.0353 0.0291 -0.0147 0.0000 2 C :s 0.1367 -0.0000 0.2903 -0.2017 -0.2258 0.1061 0.0000 3 C :s 2.2116 0.0000 0.8300 -3.6383 -0.6671 -4.6183 -0.0000 4 C :s 24.5248 -0.0000 10.7165 11.3603 6.3422 -47.0133 -0.0000 5 C :s -2.3589 0.0000 7.0202 -4.5334 -4.9253 0.0688 -0.0000 6 C :pz 0.1437 -0.0000 -0.1786 0.4757 0.3015 0.8087 0.0000 7 C :pz -2.2026 0.0000 6.2088 -10.5600 -2.0038 2.5503 -0.0000 8 C :pz 17.4432 -0.0000 -1.2375 24.9231 14.0469 -39.0955 0.0000 9 C :pz -0.6739 0.0000 2.4304 2.0511 0.7999 -0.7052 -0.0000 10 C :dxx -0.0015 -0.1941 0.0287 -0.0660 -0.0637 -0.0383 0.0812 11 C :dyy -0.0015 0.1941 0.0287 -0.0660 -0.0637 -0.0383 -0.0812 12 C :dzz 0.1056 -0.0000 0.0496 -0.1345 -0.1176 -0.1566 0.0000 13 C :dxx 0.0423 0.9638 -1.2456 1.4521 0.5984 0.4516 0.0121 14 C :dyy 0.0423 -0.9638 -1.2456 1.4521 0.5984 0.4516 -0.0121 15 C :dzz -0.6223 0.0000 1.7561 -0.2532 2.0054 0.2880 -0.0000 16 C :dxx 2.1421 -0.6762 -2.4979 5.3287 1.1347 -2.3267 0.5996 17 C :dyy 2.1421 0.6762 -2.4979 5.3287 1.1347 -2.3267 -0.5996 18 C :dzz 3.0572 -0.0000 0.0724 5.9731 4.4964 -5.4341 -0.0000 19 C :fxxz -0.0443 -0.0019 -0.1087 0.0910 0.0010 0.1369 0.0802 20 C :fyyz -0.0443 0.0019 -0.1087 0.0910 0.0010 0.1369 -0.0802 21 C :fzzz -0.0717 0.0000 0.0101 0.0561 0.0867 0.1517 -0.0000 22 C :fxxz -1.1600 -0.0649 0.7812 -2.4935 -0.7980 2.3237 0.3275 23 C :fyyz -1.1600 0.0649 0.7812 -2.4935 -0.7980 2.3237 -0.3275 24 C :fzzz -1.2137 0.0000 1.2479 -2.4691 -0.3729 2.2437 -0.0000 25 C :g500 0.0017 -0.0926 0.0432 -0.0681 -0.0294 -0.0268 0.0266 26 C :g500 0.0034 -0.0000 0.0864 -0.1363 -0.0587 -0.0536 -0.0000 27 C :g500 0.0853 -0.1002 -0.0728 -0.0143 -0.1268 -0.1334 0.0880 28 C :g500 0.0017 0.0926 0.0432 -0.0681 -0.0294 -0.0268 -0.0266 29 C :g500 0.0853 0.1002 -0.0728 -0.0143 -0.1268 -0.1334 -0.0880 30 C :g500 0.0699 -0.0000 -0.0819 0.0628 -0.0577 -0.0879 0.0000 31 O :s 0.0212 0.0000 -0.0522 -0.0620 0.0925 -0.0373 -0.0000 32 O :s 0.1055 0.0000 0.0979 -0.0027 0.2420 -0.0544 -0.0000 33 O :s 0.0266 0.0000 -1.4105 2.0675 -2.1151 0.7700 0.0000 34 O :s -3.2087 -0.0000 -13.1272 16.4930 -5.1162 13.8218 0.0000 35 O :s -26.9679 0.0000 -0.8815 -51.9436 -4.0195 44.6492 -0.0000 36 O :pz -0.2332 -0.0000 0.0859 0.1097 -0.1428 -0.4596 0.0000 37 O :pz -0.4409 0.0000 0.0448 0.2983 0.7531 0.8304 -0.0000 38 O :pz 4.1340 -0.0000 6.2256 -9.7303 -4.8936 -10.3414 -0.0000 39 O :pz 8.2939 -0.0000 -3.7157 8.0439 -1.4089 -8.5048 0.0000 40 O :dxx -0.0099 -0.0004 0.0170 0.0236 -0.0433 0.0163 -0.0426 41 O :dyy -0.0099 0.0004 0.0170 0.0236 -0.0433 0.0163 0.0426 42 O :dzz -0.0032 0.0000 0.0391 0.0234 -0.0190 0.0109 -0.0000 43 O :dxx -0.0181 -0.0176 0.0151 0.0443 -0.1273 0.0323 0.0396 44 O :dyy -0.0181 0.0176 0.0151 0.0443 -0.1273 0.0323 -0.0396 45 O :dzz -0.0517 0.0000 -0.6082 0.8457 -0.0481 0.4019 0.0000 46 O :dxx -0.0543 0.0760 -0.8258 2.6758 -1.7452 1.0047 -1.1465 47 O :dyy -0.0543 -0.0760 -0.8258 2.6758 -1.7452 1.0047 1.1465 48 O :dzz -0.8480 0.0000 -0.3790 3.7094 -0.4117 2.2365 0.0000 49 O :fxxz -0.0109 0.0031 -0.0196 0.0165 0.0191 0.0325 0.0069 50 O :fyyz -0.0109 -0.0031 -0.0196 0.0165 0.0191 0.0325 -0.0069 51 O :fzzz 0.0045 0.0000 0.0064 -0.0266 -0.0047 -0.0146 -0.0000 52 O :fxxz -0.1441 -0.0217 -0.4662 0.6331 0.3628 0.4242 0.2222 53 O :fyyz -0.1441 0.0217 -0.4662 0.6331 0.3628 0.4242 -0.2222 54 O :fzzz -0.1186 0.0000 -0.4212 0.4241 0.2110 0.3939 0.0000 55 O :g500 -0.0035 0.0017 0.0029 0.0075 -0.0178 0.0098 -0.0123 56 O :g500 -0.0071 -0.0000 0.0058 0.0150 -0.0356 0.0196 0.0000 57 O :g500 0.0006 0.0011 0.0276 0.0112 -0.0222 -0.0076 -0.0363 58 O :g500 -0.0035 -0.0017 0.0029 0.0075 -0.0178 0.0098 0.0123 59 O :g500 0.0006 -0.0011 0.0276 0.0112 -0.0222 -0.0076 0.0363 60 O :g500 -0.0053 0.0000 0.0227 0.0100 0.0078 0.0027 -0.0000 Orbital 15 1 C :s -0.1043 2 C :s -0.5129 3 C :s 4.6109 4 C :s -19.4616 5 C :s -3.1767 6 C :pz -0.0337 7 C :pz -8.3432 8 C :pz -1.7955 9 C :pz -1.5855 10 C :dxx -0.0776 11 C :dyy -0.0776 12 C :dzz 0.4527 13 C :dxx 1.7382 14 C :dyy 1.7382 15 C :dzz -6.3058 16 C :dxx 2.1806 17 C :dyy 2.1806 18 C :dzz -1.2947 19 C :fxxz 0.0668 20 C :fyyz 0.0668 21 C :fzzz -0.1796 22 C :fxxz -1.3960 23 C :fyyz -1.3960 24 C :fzzz -2.3575 25 C :g500 -0.0550 26 C :g500 -0.1100 27 C :g500 0.3779 28 C :g500 -0.0550 29 C :g500 0.3779 30 C :g500 0.3760 31 O :s 0.0171 32 O :s 0.3052 33 O :s 3.5611 34 O :s 21.9131 35 O :s -4.0400 37 O :pz -0.6938 38 O :pz -2.2358 39 O :pz 4.5522 40 O :dxx 0.0117 41 O :dyy 0.0117 42 O :dzz -0.0335 43 O :dxx 0.0970 44 O :dyy 0.0970 45 O :dzz 0.6350 46 O :dxx 3.0312 47 O :dyy 3.0312 48 O :dzz -0.9250 51 O :fzzz 0.0156 52 O :fxxz 0.3407 53 O :fyyz 0.3407 54 O :fzzz 0.5669 56 O :g500 0.0125 60 O :g500 -0.0306 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.8447 0.0798 0.3606 0.2387 0.2910 1.1892 0.1863 2 C :px -0.1623 -1.1058 -0.6479 -2.1491 0.5478 2.7823 -6.4288 3 C :px -0.2327 2.1732 5.6775 0.9716 -10.8537 -10.8224 4.1960 4 C :px -0.2022 -2.0232 0.5355 -2.5266 -0.6804 0.3437 -1.8498 5 C :dxz 0.0514 -0.0145 -0.0472 -0.1325 -0.3385 0.1893 -0.1238 6 C :dxz -0.1015 -0.3068 0.4926 -0.8388 0.2297 -0.4787 -2.4331 7 C :dxz 0.0198 -0.3816 0.5676 -1.9396 -3.4667 0.1912 -1.7370 8 C :fxxx 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014 9 C :fxyy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014 10 C :fxzz 0.0088 -0.0290 -0.0211 -0.0646 -0.0527 0.0980 -0.1055 11 C :fxxx -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549 12 C :fxyy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549 13 C :fxzz -0.0105 -0.3882 -0.3756 -0.6820 0.3157 1.2540 -1.5520 14 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407 15 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407 16 C :g500 0.0119 0.0027 -0.0254 -0.0161 -0.1479 0.0769 0.0645 17 O :px 0.8883 0.2395 -0.0616 -0.5204 0.4424 -0.3074 0.5092 18 O :px -0.0231 0.0202 -0.2848 0.1027 -1.1303 0.6650 0.5272 19 O :px -0.0597 0.7566 0.3451 2.3609 7.9787 -3.5576 4.0891 20 O :px -0.1497 0.9663 -3.2121 4.2474 3.7693 1.5525 3.7278 21 O :dxz -0.0132 -0.0068 0.0045 -0.0207 0.0187 -0.0405 -0.0883 22 O :dxz -0.0580 -0.0682 -0.0691 -0.1172 -0.4003 0.2115 -0.2000 23 O :dxz -0.0358 -0.3369 0.4542 -1.2268 -0.6798 -0.3368 -4.0341 24 O :fxxx -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053 25 O :fxyy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053 26 O :fxzz 0.0080 0.0094 -0.0007 0.0189 0.0185 -0.0091 0.0494 27 O :fxxx 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805 28 O :fxyy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805 29 O :fxzz 0.0069 0.0360 -0.1724 0.1321 -0.5561 0.3626 0.6615 30 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318 31 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318 32 O :g500 0.0001 -0.0072 0.0103 -0.0262 -0.0012 -0.0095 -0.0883 Orbital 8 9 10 11 1 C :px 0.0000 -0.4900 -0.6949 0.8191 2 C :px 0.0000 0.8607 1.5691 -5.6949 3 C :px -0.0000 0.9868 -14.5011 1.6507 4 C :px -0.0000 0.7565 0.3665 -0.5066 5 C :dxz -0.0000 0.3342 -0.8061 -1.0111 6 C :dxz 0.0000 -0.2617 3.5874 0.6568 7 C :dxz -0.0000 2.3351 -1.7538 -1.3464 8 C :fxxx 0.0207 0.0057 0.1369 0.1137 9 C :fxyy -0.0622 0.0057 0.1369 0.1137 10 C :fxzz 0.0000 0.1899 0.1287 -0.2503 11 C :fxxx -0.2244 0.0902 1.6640 -1.0620 12 C :fxyy 0.6732 0.0902 1.6640 -1.0620 13 C :fxzz 0.0000 1.7502 1.7483 -0.4817 14 C :g500 -0.0125 0.0779 -0.3349 -0.2206 15 C :g500 0.0374 0.0779 -0.3349 -0.2206 16 C :g500 -0.0000 0.2668 -0.3088 -0.2403 17 O :px 0.0000 0.4598 -0.1308 -0.3168 18 O :px -0.0000 0.8464 -1.3309 -4.2731 19 O :px -0.0000 -9.2762 5.5809 20.9257 20 O :px 0.0000 -1.5256 2.4107 0.5442 21 O :dxz 0.0000 -0.0332 -0.0061 0.0166 22 O :dxz 0.0000 0.6350 0.0440 -1.0668 23 O :dxz 0.0000 -0.3506 -1.4166 -3.3842 24 O :fxxx -0.0028 0.0231 -0.0185 -0.0636 25 O :fxyy 0.0083 0.0231 -0.0185 -0.0636 26 O :fxzz -0.0000 -0.0207 0.0005 0.0581 27 O :fxxx 0.0195 0.5782 -0.5801 -1.9940 28 O :fxyy -0.0586 0.5782 -0.5801 -1.9940 29 O :fxzz -0.0000 0.8660 -0.3960 -1.4417 30 O :g500 -0.0024 -0.0205 -0.0029 0.0301 31 O :g500 0.0073 -0.0205 -0.0029 0.0301 32 O :g500 0.0000 -0.0359 -0.0460 -0.0510 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.8447 0.0798 0.3606 0.2387 0.2910 1.1892 0.1863 2 C :py -0.1623 -1.1058 -0.6479 -2.1491 0.5478 2.7823 -6.4288 3 C :py -0.2327 2.1732 5.6775 0.9716 -10.8537 -10.8224 4.1960 4 C :py -0.2022 -2.0232 0.5355 -2.5266 -0.6804 0.3437 -1.8498 5 C :dyz 0.0514 -0.0145 -0.0472 -0.1325 -0.3385 0.1893 -0.1238 6 C :dyz -0.1015 -0.3068 0.4926 -0.8388 0.2297 -0.4787 -2.4331 7 C :dyz 0.0198 -0.3816 0.5676 -1.9396 -3.4667 0.1912 -1.7370 8 C :fxxy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014 9 C :fyyy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014 10 C :fyzz 0.0088 -0.0290 -0.0211 -0.0646 -0.0527 0.0980 -0.1055 11 C :fxxy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549 12 C :fyyy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549 13 C :fyzz -0.0105 -0.3882 -0.3756 -0.6820 0.3157 1.2540 -1.5520 14 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407 15 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407 16 C :g500 0.0119 0.0027 -0.0254 -0.0161 -0.1479 0.0769 0.0645 17 O :py 0.8883 0.2395 -0.0616 -0.5204 0.4424 -0.3074 0.5092 18 O :py -0.0231 0.0202 -0.2848 0.1027 -1.1303 0.6650 0.5272 19 O :py -0.0597 0.7566 0.3451 2.3609 7.9787 -3.5576 4.0891 20 O :py -0.1497 0.9663 -3.2121 4.2474 3.7693 1.5525 3.7278 21 O :dyz -0.0132 -0.0068 0.0045 -0.0207 0.0187 -0.0405 -0.0883 22 O :dyz -0.0580 -0.0682 -0.0691 -0.1172 -0.4003 0.2115 -0.2000 23 O :dyz -0.0358 -0.3369 0.4542 -1.2268 -0.6798 -0.3368 -4.0341 24 O :fxxy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053 25 O :fyyy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053 26 O :fyzz 0.0080 0.0094 -0.0007 0.0189 0.0185 -0.0091 0.0494 27 O :fxxy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805 28 O :fyyy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805 29 O :fyzz 0.0069 0.0360 -0.1724 0.1321 -0.5561 0.3626 0.6615 30 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318 31 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318 32 O :g500 0.0001 -0.0072 0.0103 -0.0262 -0.0012 -0.0095 -0.0883 Orbital 8 9 10 11 1 C :py 0.0000 -0.4900 -0.6949 0.8191 2 C :py -0.0000 0.8607 1.5691 -5.6949 3 C :py -0.0000 0.9868 -14.5011 1.6507 4 C :py -0.0000 0.7565 0.3665 -0.5066 5 C :dyz 0.0000 0.3342 -0.8061 -1.0111 6 C :dyz -0.0000 -0.2617 3.5874 0.6568 7 C :dyz -0.0000 2.3351 -1.7538 -1.3464 8 C :fxxy -0.0622 0.0057 0.1369 0.1137 9 C :fyyy 0.0207 0.0057 0.1369 0.1137 10 C :fyzz -0.0000 0.1899 0.1287 -0.2503 11 C :fxxy 0.6732 0.0902 1.6640 -1.0620 12 C :fyyy -0.2244 0.0902 1.6640 -1.0620 13 C :fyzz 0.0000 1.7502 1.7483 -0.4817 14 C :g500 0.0374 0.0779 -0.3349 -0.2206 15 C :g500 -0.0125 0.0779 -0.3349 -0.2206 16 C :g500 0.0000 0.2668 -0.3088 -0.2403 17 O :py 0.0000 0.4598 -0.1308 -0.3168 18 O :py -0.0000 0.8464 -1.3309 -4.2731 19 O :py 0.0000 -9.2762 5.5809 20.9257 20 O :py 0.0000 -1.5256 2.4107 0.5442 21 O :dyz 0.0000 -0.0332 -0.0061 0.0166 22 O :dyz -0.0000 0.6350 0.0440 -1.0668 23 O :dyz -0.0000 -0.3506 -1.4166 -3.3842 24 O :fxxy 0.0083 0.0231 -0.0185 -0.0636 25 O :fyyy -0.0028 0.0231 -0.0185 -0.0636 26 O :fyzz 0.0000 -0.0207 0.0005 0.0581 27 O :fxxy -0.0586 0.5782 -0.5801 -1.9940 28 O :fyyy 0.0195 0.5782 -0.5801 -1.9940 29 O :fyzz -0.0000 0.8660 -0.3960 -1.4417 30 O :g500 0.0073 -0.0205 -0.0029 0.0301 31 O :g500 -0.0024 -0.0205 -0.0029 0.0301 32 O :g500 -0.0000 -0.0359 -0.0460 -0.0510 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.3882 -0.1624 1.1192 0.3883 -2.3157 -1.1885 -0.9802 2 C :dxy -1.9276 -0.0242 -7.3629 -4.6560 10.1375 8.8742 1.5013 3 C :dxy 1.3525 -1.1993 0.8001 -0.7220 -1.0376 0.0855 -0.5889 4 C :fxyz 0.0039 -0.1603 -0.1508 -0.2721 -0.1908 0.6672 -0.1725 5 C :fxyz 0.1299 -0.6551 -0.0223 -2.6140 0.1093 1.2266 -1.4340 6 C :g500 0.1852 -0.0531 0.6072 0.2793 -1.0825 -0.7370 -0.4079 7 C :g500 0.1852 -0.0531 0.6072 0.2793 -1.0825 -0.7370 -0.4079 8 C :g500 0.2005 -0.1760 0.5575 -0.0230 -1.1795 -0.3697 -0.5894 9 O :dxy 0.0009 0.0853 0.0252 0.0311 -0.0011 -0.0698 0.1452 10 O :dxy 0.0352 -0.0791 -0.0634 0.1426 -0.4250 0.1890 0.4522 11 O :dxy -0.1520 2.2930 0.9430 3.3812 0.4374 -2.7820 1.8188 12 O :fxyz -0.0061 -0.0138 -0.0239 -0.0205 0.0308 0.0568 0.0333 13 O :fxyz 0.0433 -0.4444 -0.1894 -0.8941 -0.4972 1.9024 -1.8472 14 O :g500 -0.0034 0.0246 0.0053 0.0390 0.0036 -0.0276 0.1064 15 O :g500 -0.0034 0.0246 0.0053 0.0390 0.0036 -0.0276 0.1064 16 O :g500 -0.0022 0.0726 0.0514 0.1143 0.0284 -0.2056 0.1600 Orbital 8 9 10 1 C :dxy -0.0000 0.0369 -0.5277 2 C :dxy -0.0000 -1.6914 8.4590 3 C :dxy -0.0000 -0.2956 -0.4575 4 C :fxyz -0.0000 -0.0703 -0.2899 5 C :fxyz -0.0000 -1.2754 0.2059 6 C :g500 -0.2890 0.2005 -0.9989 7 C :g500 0.2890 0.2005 -0.9989 8 C :g500 -0.0000 -0.9824 -1.0027 9 O :dxy -0.0000 0.1040 0.0699 10 O :dxy 0.0000 0.6164 -0.0514 11 O :dxy 0.0000 1.2698 -0.2429 12 O :fxyz -0.0000 -0.1514 -0.0622 13 O :fxyz -0.0000 -0.2765 -0.0040 14 O :g500 0.0009 0.0818 0.0160 15 O :g500 -0.0009 0.0818 0.0160 16 O :g500 -0.0000 0.1382 0.0866 Total CPU time used in SIRIUS : 2.69 seconds Total wall time used in SIRIUS : 0.98 seconds Date and time (Linux) : Wed Jan 22 14:43:12 2020 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6630 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3052 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -111.0304037333867342 Iter. 1: Coupled cluster CC2 energy : -111.0303887185062734 Iter. 2: Coupled cluster CC2 energy : -111.0315163258895410 Iter. 3: Coupled cluster CC2 energy : -111.0316042444632672 Iter. 4: Coupled cluster CC2 energy : -111.0315703890596950 Iter. 5: Coupled cluster CC2 energy : -111.0315704662609022 Iter. 6: Coupled cluster CC2 energy : -111.0315716279414886 Iter. 7: Coupled cluster CC2 energy : -111.0315716227458154 CC2 energy converged to within 0.10D-07 is -111.031571622746 Final 2-norm of the CC vector function: 6.00056643D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6981592253 Total MP2 energy: -111.0304037334 Total CC2 energy: -111.0315716227 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4200997882 11.4314967424 2 0.4709734042 12.8158382551 3 0.6128145040 16.6755309176 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.611471834575667 @@ 1 2 -110.560598218519686 @@ 1 3 -110.418757118753234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0274 % Double Excitation Contribution : 2.9726 % ||T1||/||T2|| : 5.7132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.977802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.062475 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.072143 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.034642 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.036339 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.040807 | | 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.036922 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.040807 | | 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.036922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5286 % Double Excitation Contribution : 2.4714 % ||T1||/||T2|| : 6.2820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.973421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.047633 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.088427 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.037277 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.033106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8026 % Double Excitation Contribution : 3.1974 % ||T1||/||T2|| : 5.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.963918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.049798 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.087629 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.041998 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.044550 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.040062 | | 2 1 2 1 | 5 3 1 3 | 170 113 | 14478 | 0.036236 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.040062 | | 3 1 3 1 | 5 3 1 3 | 201 113 | 20213 | 0.036236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035763 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3901226233 10.6157765926 2 0.4365977014 11.8804277990 3 0.5922197275 16.1151185410 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.641448999409832 @@ 1 2 -110.594973921308352 @@ 1 3 -110.439351895271329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4299 % Double Excitation Contribution (+/-): 0.1361 % / 0.4340 % ||T1||/||T2|| : 13.2063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.845015 | | 1 1 | 2 3 | 112 | | -0.497284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.020206 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.017680 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015794 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2661 % Double Excitation Contribution (+/-): 0.1477 % / 0.5862 % ||T1||/||T2|| : 11.6298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.496683 | | 1 1 | 2 3 | 112 | | 0.832600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041913 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.019189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1141 % Double Excitation Contribution (+/-): 0.2312 % / 0.6547 % ||T1||/||T2|| : 10.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.488305 | | 1 1 | 3 3 | 113 | | 0.827061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.024999 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018825 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4081407492 11.1060747370 2 0.5766873724 15.6924616596 3 0.6431774855 17.5017496742 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.623430873592071 @@ 2 2 -110.454884250337827 @@ 2 3 -110.388394137207612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6722 % Double Excitation Contribution : 3.3278 % ||T1||/||T2|| : 5.3898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.975734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074683 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.092424 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.038122 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.051882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5138 % Double Excitation Contribution : 2.4862 % ||T1||/||T2|| : 6.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.964588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.046181 | | 2 1 1 1 | 8 34 2 2 | 39 89 | 14471 | 0.032423 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.034410 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.039275 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.047912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6132 % Double Excitation Contribution : 4.3868 % ||T1||/||T2|| : 4.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.954818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.067424 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.044299 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.057824 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.043782 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.050410 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.059716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041889 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3744330089 10.1888404667 2 0.5148609133 14.0100781261 3 0.6359689632 17.3055958028 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.657138613822497 @@ 2 2 -110.516710709461165 @@ 2 3 -110.395602659562940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4337 % Double Excitation Contribution (+/-): 0.1087 % / 0.4576 % ||T1||/||T2|| : 13.2514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926045 | | 2 1 | 2 3 | 64 | | -0.268485 | | 2 1 | 3 3 | 65 | | -0.247965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019718 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.029869 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3243 % Double Excitation Contribution (+/-): 0.1471 % / 0.5286 % ||T1||/||T2|| : 12.1245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.325673 | | 2 1 | 2 3 | 64 | | 0.877395 | | 2 1 | 3 3 | 65 | | 0.285208 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.023835 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4727 % Double Excitation Contribution (+/-): 0.4640 % / 1.0633 % ||T1||/||T2|| : 8.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.953671 | | 2 1 | 3 2 | 34 | | -0.227445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031474 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.025292 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028646 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | -0.024869 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.028853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024717 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4081407492 11.1060747370 2 0.5766873724 15.6924616596 3 0.6431774855 17.5017496742 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.623430873592099 @@ 3 2 -110.454884250337756 @@ 3 3 -110.388394137207584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6722 % Double Excitation Contribution : 3.3278 % ||T1||/||T2|| : 5.3898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.975734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074683 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.092424 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.038122 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.051882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5138 % Double Excitation Contribution : 2.4862 % ||T1||/||T2|| : 6.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.964588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.034410 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.046181 | | 3 1 1 1 | 8 34 3 2 | 70 89 | 14502 | 0.032423 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.039275 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.047912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6132 % Double Excitation Contribution : 4.3868 % ||T1||/||T2|| : 4.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.954818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.067424 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.050410 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.059716 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.043782 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.044299 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.057824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041889 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3744330089 10.1888404667 2 0.5148609133 14.0100781261 3 0.6359689632 17.3055958028 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.657138613822482 @@ 3 2 -110.516710709461194 @@ 3 3 -110.395602659562897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4337 % Double Excitation Contribution (+/-): 0.1087 % / 0.4576 % ||T1||/||T2|| : 13.2514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926045 | | 3 1 | 2 3 | 64 | | -0.268485 | | 3 1 | 3 3 | 65 | | -0.247965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019718 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.029869 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3243 % Double Excitation Contribution (+/-): 0.1471 % / 0.5286 % ||T1||/||T2|| : 12.1245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.325673 | | 3 1 | 2 3 | 64 | | 0.877395 | | 3 1 | 3 3 | 65 | | 0.285208 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.023835 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4727 % Double Excitation Contribution (+/-): 0.4640 % / 1.0633 % ||T1||/||T2|| : 8.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.953671 | | 3 1 | 3 2 | 34 | | -0.227445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031474 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.024869 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028853 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.028646 | | 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | 0.025292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024717 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7090771959 19.2949720129 2 0.8735678212 23.7709896161 3 0.8753506193 23.8195020214 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.322494426816718 @@ 4 2 -110.158003801546954 @@ 4 3 -110.156221003402422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9105 % Double Excitation Contribution : 3.0895 % ||T1||/||T2|| : 5.6007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.981805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.049423 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.059043 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.061143 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.045316 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.043241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0434 % Double Excitation Contribution : 3.9566 % ||T1||/||T2|| : 4.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.670384 | | 3 2 | 1 1 | 49 | | 0.670384 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.042106 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.042106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.196004 Printed all double excitations greater than 0.039782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2621 % Double Excitation Contribution : 3.7379 % ||T1||/||T2|| : 5.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.668268 | | 3 2 | 1 1 | 49 | | 0.668268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.041908 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.041908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038667 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6907610426 18.7965641265 2 0.8650556079 23.5393605085 3 0.8755588544 23.8251683868 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.340810580180758 @@ 4 2 -110.166516014883555 @@ 4 3 -110.156012768298325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4119 % Double Excitation Contribution (+/-): 0.1128 % / 0.4753 % ||T1||/||T2|| : 13.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.988728 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.021368 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.027663 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.016270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7266 % Double Excitation Contribution (+/-): 0.3963 % / 0.8771 % ||T1||/||T2|| : 8.8051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.662990 | | 3 2 | 1 1 | 49 | | 0.662990 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.004693 | | 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.005543 | | 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | 0.005370 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.004693 | | 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.005543 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.009153 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.007899 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.009153 | | 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | -0.005370 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.007899 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.005568 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | 0.004815 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005766 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.007351 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | -0.005555 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.007351 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | 0.005555 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005766 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | -0.004815 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.005568 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005131 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.006002 | | 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | 0.005361 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.006123 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.014800 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.020380 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005966 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005266 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.009827 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.013588 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.007406 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.008129 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006093 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.007942 | | 4 1 1 1 | 1 46 2 2 | 17 101 | (-) 37913 | 0.004813 | | 4 1 1 1 | 6 46 2 2 | 22 101 | (-) 37918 | -0.004682 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.005131 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.006002 | | 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | 0.005361 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.006123 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.014800 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.020380 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005966 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005266 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.009827 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.013588 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.007406 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.008129 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.006093 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.007942 | | 4 1 1 1 | 14 55 1 3 | 14 165 | (-) 44950 | 0.004813 | | 4 1 1 1 | 3 55 2 3 | 19 165 | (-) 44955 | -0.004682 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.013562 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.015099 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.010695 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.011764 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.004944 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005412 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.006190 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.006739 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.005296 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.005025 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.009796 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.011072 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.004792 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.005286 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014262 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016595 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.008318 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.009451 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.013562 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.015099 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.010695 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.011764 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.004944 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.005412 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.006190 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.006739 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | -0.005296 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.005025 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.009796 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.011072 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.004792 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.005286 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012827 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014735 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.008020 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.007951 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012827 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012931 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014735 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.007998 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.008020 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.007870 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.007951 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014262 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016595 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.008318 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.009451 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012931 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.007998 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.007870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.004514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5914 % Double Excitation Contribution (+/-): 0.4317 % / 0.9769 % ||T1||/||T2|| : 8.3663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.675994 | | 3 2 | 1 1 | 49 | | 0.675994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005720 | | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.004860 | | 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.005705 | | 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | 0.005846 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.004860 | | 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | 0.005705 | | 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | -0.006000 | | 3 2 1 1 | 3 1 1 3 | 3 63 | (+) 10171 | 0.005010 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.014535 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010335 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.009630 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010335 | | 3 2 1 1 | 1 3 1 3 | 1 65 | (+) 10497 | 0.005010 | | 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.005846 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.009630 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.005740 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | 0.004909 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005740 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005740 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.004909 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.005740 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005292 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.006192 | | 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | 0.005520 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.006318 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.015418 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.021198 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006235 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005475 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.010260 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.014013 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.007620 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.008379 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006371 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.008160 | | 4 1 1 1 | 1 46 2 2 | 17 101 | (-) 37913 | 0.004937 | | 4 1 1 1 | 6 46 2 2 | 22 101 | (-) 37918 | -0.004779 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005292 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.006192 | | 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | -0.005520 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.006318 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.015418 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.021198 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006235 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005475 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010260 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.014013 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.007620 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.008379 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006371 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.008160 | | 4 1 1 1 | 14 55 1 3 | 14 165 | (-) 44950 | -0.004937 | | 4 1 1 1 | 3 55 2 3 | 19 165 | (-) 44955 | 0.004779 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.014075 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.015691 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.011065 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.012182 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.005156 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005630 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.006417 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.006978 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.005476 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.005207 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.010099 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.011437 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.004930 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.005445 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.016858 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.017518 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.008686 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.009757 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.014075 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.015691 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.011065 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.012182 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.005156 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005630 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.006417 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.006978 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | 0.005476 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | -0.005207 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.010099 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.011437 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.004930 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.005445 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.013934 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.015230 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | 0.008329 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008020 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013934 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.014026 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.015230 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.008732 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.008329 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008252 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008020 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.016858 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.017518 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.008686 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.009757 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.014026 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.008732 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.004747 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -111.0315716227458154 Iter. 1: Coupled cluster CCSD energy : -111.0362396221458141 Iter. 2: Coupled cluster CCSD energy : -111.0400980919497727 Iter. 3: Coupled cluster CCSD energy : -111.0400444566725184 Iter. 4: Coupled cluster CCSD energy : -111.0400058582185778 Iter. 5: Coupled cluster CCSD energy : -111.0400120961076311 Iter. 6: Coupled cluster CCSD energy : -111.0400115669331598 Iter. 7: Coupled cluster CCSD energy : -111.0400113953369043 Iter. 8: Coupled cluster CCSD energy : -111.0400114300533829 Iter. 9: Coupled cluster CCSD energy : -111.0400114290484339 CCSD energy converged to within 0.10D-07 is -111.040011429048 Final 2-norm of the CC vector function: 4.91654882D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6981592253 Total RSTAR energy: -111.0315716227 Total CCSD energy: -111.0400114290 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4192696101 11.4089064478 2 0.4681353381 12.7386105485 3 0.6114063813 16.6372139491 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.620741818954059 @@ 1 2 -110.571876090904709 @@ 1 3 -110.428605047781758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0774 % Double Excitation Contribution : 3.9226 % ||T1||/||T2|| : 4.9490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.972569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.064649 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086036 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.046432 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.049703 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.040097 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.043250 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.043250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196038 Printed all double excitations greater than 0.039611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3367 % Double Excitation Contribution : 3.6633 % ||T1||/||T2|| : 5.1282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.966448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.060582 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.104056 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.059673 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.052075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7791 % Double Excitation Contribution : 4.2209 % ||T1||/||T2|| : 4.7636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.958751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.054577 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.100298 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.055944 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.052345 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.042600 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.042600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041090 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3898941390 10.6095592164 2 0.4358124158 11.8590590892 3 0.5921213311 16.1124410400 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.650117290092041 @@ 1 2 -110.604199013272392 @@ 1 3 -110.447890097928379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2810 % Double Excitation Contribution (+/-): 0.1316 % / 0.5874 % ||T1||/||T2|| : 11.7509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.847009 | | 1 1 | 2 3 | 112 | | -0.492185 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.022289 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021137 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.017601 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.017601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0706 % Double Excitation Contribution (+/-): 0.1310 % / 0.7984 % ||T1||/||T2|| : 10.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.490356 | | 1 1 | 2 3 | 112 | | 0.833852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.047470 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.023539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9667 % Double Excitation Contribution (+/-): 0.1948 % / 0.8386 % ||T1||/||T2|| : 9.7864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.393328 | | 1 1 | 3 3 | 113 | | 0.872798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.028785 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.033862 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.021860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020331 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4056546524 11.0384246041 2 0.5749872254 15.6461983071 3 0.6503988238 17.6982522843 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.634356776607234 @@ 2 2 -110.465024203615840 @@ 2 3 -110.389612605241197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4850 % Double Excitation Contribution : 4.5150 % ||T1||/||T2|| : 4.5987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.969029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.080010 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.107538 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.047179 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.066441 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.045680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6069 % Double Excitation Contribution : 3.3931 % ||T1||/||T2|| : 5.3359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.959619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.055946 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.038689 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.043809 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.058753 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.039824 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.040527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6123 % Double Excitation Contribution : 4.3877 % ||T1||/||T2|| : 4.6681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.951314 | | 2 1 | 3 2 | 34 | | -0.203248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.058012 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.051738 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.051581 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.044539 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.054769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195563 Printed all double excitations greater than 0.041894 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728607115 10.1460560771 2 0.5132035410 13.9649787319 3 0.6421163536 17.4728748055 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.667150717560020 @@ 2 2 -110.526807888053128 @@ 2 3 -110.397895075442221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2118 % Double Excitation Contribution (+/-): 0.1005 % / 0.6877 % ||T1||/||T2|| : 11.2190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926274 | | 2 1 | 2 3 | 64 | | -0.264048 | | 2 1 | 3 3 | 65 | | -0.247326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025004 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.037952 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023155 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.019793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0839 % Double Excitation Contribution (+/-): 0.1393 % / 0.7767 % ||T1||/||T2|| : 10.4001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.320167 | | 2 1 | 2 3 | 64 | | 0.877870 | | 2 1 | 3 3 | 65 | | 0.285293 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.029911 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5271 % Double Excitation Contribution (+/-): 0.3815 % / 1.0914 % ||T1||/||T2|| : 8.1788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.947975 | | 2 1 | 3 2 | 34 | | -0.244510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.027301 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.025767 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.025249 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.025724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024273 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4056546524 11.0384246041 2 0.5749872254 15.6461983071 3 0.6503988238 17.6982522843 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.634356776607305 @@ 3 2 -110.465024203615584 @@ 3 3 -110.389612605241254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4850 % Double Excitation Contribution : 4.5150 % ||T1||/||T2|| : 4.5987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.969029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.080010 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.107538 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.047179 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.066441 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.045680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6069 % Double Excitation Contribution : 3.3931 % ||T1||/||T2|| : 5.3359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.959619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.038689 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.055946 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.043809 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.058753 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.039824 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.040527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6123 % Double Excitation Contribution : 4.3877 % ||T1||/||T2|| : 4.6681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.951314 | | 3 1 | 3 2 | 34 | | -0.203248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.058012 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.044539 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.054769 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.051581 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.051738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195563 Printed all double excitations greater than 0.041894 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728607115 10.1460560771 2 0.5132035410 13.9649787319 3 0.6421163536 17.4728748055 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.667150717560119 @@ 3 2 -110.526807888052772 @@ 3 3 -110.397895075442293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2118 % Double Excitation Contribution (+/-): 0.1005 % / 0.6877 % ||T1||/||T2|| : 11.2190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926274 | | 3 1 | 2 3 | 64 | | -0.264048 | | 3 1 | 3 3 | 65 | | -0.247326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025004 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.037952 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023155 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.019793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0839 % Double Excitation Contribution (+/-): 0.1393 % / 0.7767 % ||T1||/||T2|| : 10.4001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.320167 | | 3 1 | 2 3 | 64 | | 0.877870 | | 3 1 | 3 3 | 65 | | 0.285293 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.029911 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5271 % Double Excitation Contribution (+/-): 0.3815 % / 1.0914 % ||T1||/||T2|| : 8.1788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.947975 | | 3 1 | 3 2 | 34 | | -0.244510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.027301 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.025724 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.025249 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.025767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024273 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7033226475 19.1383827851 2 0.8709016745 23.6984400733 3 0.8755336531 23.8244826224 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.336688781533525 @@ 4 2 -110.169109754570272 @@ 4 3 -110.164477775978540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8865 % Double Excitation Contribution : 5.1135 % ||T1||/||T2|| : 4.3077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.971544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.060247 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.045307 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.045307 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.071115 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.081387 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.055170 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.054993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1666 % Double Excitation Contribution : 6.8334 % ||T1||/||T2|| : 3.6924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.655070 | | 3 2 | 1 1 | 49 | | 0.655070 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.085982 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.071867 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.065516 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.071867 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.065516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.193046 Printed all double excitations greater than 0.052281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0655 % Double Excitation Contribution : 4.9345 % ||T1||/||T2|| : 4.3892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.661741 | | 3 2 | 1 1 | 49 | | 0.661741 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.054550 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.054550 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.045155 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.045155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044428 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6867042138 18.6861722016 2 0.8643954103 23.5213956187 3 0.8714726891 23.7139781728 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.353307215202875 @@ 4 2 -110.175616018758120 @@ 4 3 -110.168538739905046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0882 % Double Excitation Contribution (+/-): 0.1115 % / 0.8004 % ||T1||/||T2|| : 10.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.987665 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.029055 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038979 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.019904 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.023565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4813 % Double Excitation Contribution (+/-): 0.3405 % / 1.1783 % ||T1||/||T2|| : 8.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.659365 | | 3 2 | 1 1 | 49 | | 0.659365 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025798 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5864 % Double Excitation Contribution (+/-): 0.3662 % / 2.0473 % ||T1||/||T2|| : 6.3586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.665665 | | 3 2 | 1 1 | 49 | | 0.665665 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.052541 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.042173 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.038220 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.042173 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.038220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.197572 Printed all double excitations greater than 0.031071 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -111.0400114290484339 Iter. 1: Coupled cluster CC3 energy : -111.0489500275616166 Iter. 2: Coupled cluster CC3 energy : -111.0490693266943651 Iter. 3: Coupled cluster CC3 energy : -111.0492140958093046 Iter. 4: Coupled cluster CC3 energy : -111.0492299037163519 Iter. 5: Coupled cluster CC3 energy : -111.0492252351593123 Iter. 6: Coupled cluster CC3 energy : -111.0492256231846824 Iter. 7: Coupled cluster CC3 energy : -111.0492257296564276 Iter. 8: Coupled cluster CC3 energy : -111.0492257042108690 Iter. 9: Coupled cluster CC3 energy : -111.0492257064673112 CC3 energy converged to within 0.10D-07 is -111.049225706467 Final 2-norm of the CC vector function: 1.70216687D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6981592253 Total RSTAR energy: -111.0400114290 Total CC3 energy: -111.0492257065 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.611406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4178917445 11.3714128184 2 0.4668129933 12.7026277143 3 0.6100364581 16.5999364446 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.631333961944634 @@ 1 2 -110.582412713190408 @@ 1 3 -110.439189248323501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2092 % Double Excitation Contribution : 4.7908 % ||T1||/||T2|| : 4.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.968209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.075128 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095265 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051567 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.050947 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.049559 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.049559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195150 Printed all double excitations greater than 0.043776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7904 % Double Excitation Contribution : 4.2096 % ||T1||/||T2|| : 4.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.963843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.065168 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112523 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.061963 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.054176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9222 % Double Excitation Contribution : 5.0778 % ||T1||/||T2|| : 4.3236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.954751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.062569 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.111688 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.058679 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.055445 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.048485 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.048485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045068 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= 0.610036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417891 11.371406 2 0.466812 12.702612 3 0.610037 16.599939 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.439189168607228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2092 % Double Excitation Contribution : 4.7908 % ||T1||/||T2|| : 4.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.968209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.075128 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095265 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051567 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.050947 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.049559 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.049559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195150 Printed all double excitations greater than 0.043776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7904 % Double Excitation Contribution : 4.2096 % ||T1||/||T2|| : 4.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.963843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.065168 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112523 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.061963 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.054176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9222 % Double Excitation Contribution : 5.0778 % ||T1||/||T2|| : 4.3236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.954751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.062569 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.111688 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.058679 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.055445 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.048485 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.048485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045068 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= 0.466812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417952 11.373049 2 0.466836 12.703264 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.582389313316071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2538 % Double Excitation Contribution : 4.7462 % ||T1||/||T2|| : 4.4799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.968437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.074512 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094738 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051320 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.050902 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.049272 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.049272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8171 % Double Excitation Contribution : 4.1829 % ||T1||/||T2|| : 4.7861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.963989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.064910 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112055 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.061881 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.054103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040904 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417972 11.373610 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.631253207781469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2676 % Double Excitation Contribution : 4.7324 % ||T1||/||T2|| : 4.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.968507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.074320 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094571 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051248 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.050888 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.043508 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.049180 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.049180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043508 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.592121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3896502577 10.6029228705 2 0.4355880162 11.8529528652 3 0.5914452091 16.0940428226 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.659575448742288 @@ 1 2 -110.613637690299257 @@ 1 3 -110.457780497416366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1366 % Double Excitation Contribution (+/-): 0.1634 % / 0.7000 % ||T1||/||T2|| : 10.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.850513 | | 1 1 | 2 3 | 112 | | -0.484674 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.025665 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.022556 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020139 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8818 % Double Excitation Contribution (+/-): 0.1623 % / 0.9559 % ||T1||/||T2|| : 9.4038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.473283 | | 1 1 | 2 3 | 112 | | 0.842846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053555 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.024351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7255 % Double Excitation Contribution (+/-): 0.2442 % / 1.0303 % ||T1||/||T2|| : 8.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.375356 | | 1 1 | 3 3 | 113 | | 0.880424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.033640 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.038006 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.023076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022579 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= 0.591445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389650 10.602910 2 0.435587 11.852933 3 0.591444 16.094021 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.457781296053625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1366 % Double Excitation Contribution (+/-): 0.1634 % / 0.7000 % ||T1||/||T2|| : 10.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.850515 | | 1 1 | 2 3 | 112 | | -0.484671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.025665 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.022556 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020139 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8818 % Double Excitation Contribution (+/-): 0.1623 % / 0.9559 % ||T1||/||T2|| : 9.4038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.473282 | | 1 1 | 2 3 | 112 | | 0.842847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053555 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.024351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7255 % Double Excitation Contribution (+/-): 0.2442 % / 1.0303 % ||T1||/||T2|| : 8.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.375356 | | 1 1 | 3 3 | 113 | | 0.880424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.033640 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.038006 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.023076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022579 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= 0.435587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389663 10.603274 2 0.435585 11.852874 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.613640598898129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1435 % Double Excitation Contribution (+/-): 0.1619 % / 0.6946 % ||T1||/||T2|| : 10.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.850318 | | 1 1 | 2 3 | 112 | | -0.485099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.025449 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.022484 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020022 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8916 % Double Excitation Contribution (+/-): 0.1608 % / 0.9476 % ||T1||/||T2|| : 9.4458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.474196 | | 1 1 | 2 3 | 112 | | 0.842400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053181 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.024315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021056 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389668 10.603393 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.659558170488523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1452 % Double Excitation Contribution (+/-): 0.1615 % / 0.6933 % ||T1||/||T2|| : 10.7694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.850339 | | 1 1 | 2 3 | 112 | | -0.485082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.025407 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.022469 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.019996 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.019996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018492 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.650399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4045827064 11.0092554689 2 0.5738910238 15.6163691434 3 0.6479849471 17.6325673583 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.644643000054984 @@ 2 2 -110.475334682662364 @@ 2 3 -110.401240759349349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6465 % Double Excitation Contribution : 5.3535 % ||T1||/||T2|| : 4.2047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.964646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091001 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117721 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050698 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068665 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9641 % Double Excitation Contribution : 4.0359 % ||T1||/||T2|| : 4.8762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.956528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.063022 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.043980 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.050475 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.065820 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.043274 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.042646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1566 % Double Excitation Contribution : 5.8434 % ||T1||/||T2|| : 4.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.943908 | | 2 1 | 3 2 | 34 | | -0.201785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.073148 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060621 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068285 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.054470 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.063766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194069 Printed all double excitations greater than 0.048346 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= 0.647985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404583 11.009255 2 0.573892 15.616390 3 0.647982 17.632493 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -110.401243503911545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6465 % Double Excitation Contribution : 5.3535 % ||T1||/||T2|| : 4.2047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.964646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091001 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117721 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050698 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068665 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9641 % Double Excitation Contribution : 4.0359 % ||T1||/||T2|| : 4.8762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.956528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.063022 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.043980 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.050475 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.065820 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.043274 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.042646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1566 % Double Excitation Contribution : 5.8434 % ||T1||/||T2|| : 4.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.943908 | | 2 1 | 3 2 | 34 | | -0.201784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.073148 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060621 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068285 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.054470 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.063766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194069 Printed all double excitations greater than 0.048346 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= 0.573892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404601 11.009758 2 0.573933 15.617505 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.475292933891510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6695 % Double Excitation Contribution : 5.3305 % ||T1||/||T2|| : 4.2143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.964768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.090671 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117415 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050617 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068620 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194597 Printed all double excitations greater than 0.046176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9786 % Double Excitation Contribution : 4.0214 % ||T1||/||T2|| : 4.8854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.956610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.062880 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.043869 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.050293 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.065630 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.043201 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.042605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040107 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404643 11.010902 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.644582507173681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7166 % Double Excitation Contribution : 5.2834 % ||T1||/||T2|| : 4.2341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.965019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.089995 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116799 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050441 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068528 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045971 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.642116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728244738 10.1450699997 2 0.5125709628 13.9477654049 3 0.6399443011 17.4137702497 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.676401232659344 @@ 2 2 -110.536654743620730 @@ 2 3 -110.409281405385713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0687 % Double Excitation Contribution (+/-): 0.1224 % / 0.8089 % ||T1||/||T2|| : 10.3139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.925971 | | 2 1 | 2 3 | 64 | | -0.262305 | | 2 1 | 3 3 | 65 | | -0.247275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028330 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041622 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.024019 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8963 % Double Excitation Contribution (+/-): 0.1665 % / 0.9372 % ||T1||/||T2|| : 9.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.318304 | | 2 1 | 2 3 | 64 | | 0.877778 | | 2 1 | 3 3 | 65 | | 0.284473 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.034676 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0140 % Double Excitation Contribution (+/-): 0.5280 % / 1.4579 % ||T1||/||T2|| : 7.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.945461 | | 2 1 | 3 2 | 34 | | -0.243641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034550 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030276 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.033466 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.030096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028185 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= 0.639944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372823 10.145028 2 0.512570 13.947738 3 0.639937 17.413577 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -110.409288524208350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0687 % Double Excitation Contribution (+/-): 0.1224 % / 0.8089 % ||T1||/||T2|| : 10.3139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.925972 | | 2 1 | 2 3 | 64 | | -0.262301 | | 2 1 | 3 3 | 65 | | -0.247273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028330 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041622 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.024019 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8963 % Double Excitation Contribution (+/-): 0.1665 % / 0.9372 % ||T1||/||T2|| : 9.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.318296 | | 2 1 | 2 3 | 64 | | 0.877780 | | 2 1 | 3 3 | 65 | | 0.284475 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.034676 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0140 % Double Excitation Contribution (+/-): 0.5280 % / 1.4579 % ||T1||/||T2|| : 7.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.945461 | | 2 1 | 3 2 | 34 | | -0.243641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034550 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030276 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.033466 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.030096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028185 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= 0.512570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372830 10.145213 2 0.512627 13.949288 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.536598788812384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0748 % Double Excitation Contribution (+/-): 0.1215 % / 0.8038 % ||T1||/||T2|| : 10.3480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926023 | | 2 1 | 2 3 | 64 | | -0.262311 | | 2 1 | 3 3 | 65 | | -0.247199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028166 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041444 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023992 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9037 % Double Excitation Contribution (+/-): 0.1656 % / 0.9307 % ||T1||/||T2|| : 9.4984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.318167 | | 2 1 | 2 3 | 64 | | 0.877875 | | 2 1 | 3 3 | 65 | | 0.284488 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.034470 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020941 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372839 10.145468 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.676386598767323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0808 % Double Excitation Contribution (+/-): 0.1206 % / 0.7987 % ||T1||/||T2|| : 10.3820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926088 | | 2 1 | 2 3 | 64 | | -0.262286 | | 2 1 | 3 3 | 65 | | -0.247108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028004 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041263 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023961 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019175 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.650399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4045827064 11.0092554689 2 0.5738910238 15.6163691434 3 0.6479849471 17.6325673583 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.644643000054771 @@ 3 2 -110.475334682662137 @@ 3 3 -110.401240759349164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6465 % Double Excitation Contribution : 5.3535 % ||T1||/||T2|| : 4.2047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.964646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091001 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117721 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050698 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068665 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9641 % Double Excitation Contribution : 4.0359 % ||T1||/||T2|| : 4.8762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.956528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.043980 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.063022 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.050475 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.065820 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.043274 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.042646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1566 % Double Excitation Contribution : 5.8434 % ||T1||/||T2|| : 4.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.943908 | | 3 1 | 3 2 | 34 | | -0.201785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.073148 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054470 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063766 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068285 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.060621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194069 Printed all double excitations greater than 0.048346 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= 0.647985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404583 11.009255 2 0.573892 15.616390 3 0.647982 17.632493 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -110.401243503911360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6465 % Double Excitation Contribution : 5.3535 % ||T1||/||T2|| : 4.2047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.964646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091001 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117721 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050698 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068665 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9641 % Double Excitation Contribution : 4.0359 % ||T1||/||T2|| : 4.8762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.956528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.043980 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.063022 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.050475 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.065820 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.043274 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.042646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1566 % Double Excitation Contribution : 5.8434 % ||T1||/||T2|| : 4.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.943908 | | 3 1 | 3 2 | 34 | | -0.201784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.073148 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054470 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063766 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068285 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.060621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194069 Printed all double excitations greater than 0.048346 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= 0.573892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404601 11.009758 2 0.573933 15.617505 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.475292933891268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6695 % Double Excitation Contribution : 5.3305 % ||T1||/||T2|| : 4.2143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.964768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.090671 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117415 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050617 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068620 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194597 Printed all double excitations greater than 0.046176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9786 % Double Excitation Contribution : 4.0214 % ||T1||/||T2|| : 4.8854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.956610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.043869 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.062880 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.050293 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.065630 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.043201 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.042605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040107 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404643 11.010902 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.644582507173482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7166 % Double Excitation Contribution : 5.2834 % ||T1||/||T2|| : 4.2341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.965019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.089995 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116799 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050441 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068528 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045971 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.642116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728244738 10.1450699997 2 0.5125709628 13.9477654049 3 0.6399443011 17.4137702497 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.676401232659273 @@ 3 2 -110.536654743620375 @@ 3 3 -110.409281405385585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0687 % Double Excitation Contribution (+/-): 0.1224 % / 0.8089 % ||T1||/||T2|| : 10.3139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.925971 | | 3 1 | 2 3 | 64 | | -0.262305 | | 3 1 | 3 3 | 65 | | -0.247275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028330 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041622 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.024019 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8963 % Double Excitation Contribution (+/-): 0.1665 % / 0.9372 % ||T1||/||T2|| : 9.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.318304 | | 3 1 | 2 3 | 64 | | 0.877778 | | 3 1 | 3 3 | 65 | | 0.284473 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.034676 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0140 % Double Excitation Contribution (+/-): 0.5280 % / 1.4579 % ||T1||/||T2|| : 7.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.945461 | | 3 1 | 3 2 | 34 | | -0.243641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034550 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030096 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.033466 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.030276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028185 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= 0.639944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372823 10.145028 2 0.512570 13.947738 3 0.639937 17.413577 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -110.409288524208222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0687 % Double Excitation Contribution (+/-): 0.1224 % / 0.8089 % ||T1||/||T2|| : 10.3139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.925972 | | 3 1 | 2 3 | 64 | | -0.262301 | | 3 1 | 3 3 | 65 | | -0.247273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028330 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041622 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.024019 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8963 % Double Excitation Contribution (+/-): 0.1665 % / 0.9372 % ||T1||/||T2|| : 9.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.318296 | | 3 1 | 2 3 | 64 | | 0.877780 | | 3 1 | 3 3 | 65 | | 0.284475 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.034676 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0140 % Double Excitation Contribution (+/-): 0.5280 % / 1.4579 % ||T1||/||T2|| : 7.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.945461 | | 3 1 | 3 2 | 34 | | -0.243641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034550 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030096 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.033466 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.030276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028185 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= 0.512570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372830 10.145213 2 0.512627 13.949288 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.536598788812043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0748 % Double Excitation Contribution (+/-): 0.1215 % / 0.8038 % ||T1||/||T2|| : 10.3480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926023 | | 3 1 | 2 3 | 64 | | -0.262311 | | 3 1 | 3 3 | 65 | | -0.247199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028166 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041444 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023992 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9037 % Double Excitation Contribution (+/-): 0.1656 % / 0.9307 % ||T1||/||T2|| : 9.4984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.318167 | | 3 1 | 2 3 | 64 | | 0.877875 | | 3 1 | 3 3 | 65 | | 0.284488 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.034470 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020941 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372839 10.145468 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.676386598767252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0808 % Double Excitation Contribution (+/-): 0.1206 % / 0.7987 % ||T1||/||T2|| : 10.3820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926088 | | 3 1 | 2 3 | 64 | | -0.262286 | | 3 1 | 3 3 | 65 | | -0.247108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028004 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041263 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023961 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019175 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.875534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7012431773 19.0817975218 2 0.8647079587 23.5299004925 3 0.8714249753 23.7126798121 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.347982529178338 @@ 4 2 -110.184517747808613 @@ 4 3 -110.177800731200378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4675 % Double Excitation Contribution : 6.5325 % ||T1||/||T2|| : 3.7826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.964211 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.081095 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052212 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.056628 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052212 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056628 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.079150 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087191 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.058204 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.055508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.193357 Printed all double excitations greater than 0.051118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4792 % Double Excitation Contribution : 11.5208 % ||T1||/||T2|| : 2.7713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.637941 | | 3 2 | 1 1 | 49 | | 0.637941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.145755 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.102187 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.093388 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.102187 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.093388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.188127 Printed all double excitations greater than 0.067885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0159 % Double Excitation Contribution : 6.9841 % ||T1||/||T2|| : 3.6494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.655690 | | 3 2 | 1 1 | 49 | | 0.655690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.074353 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056546 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.074353 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056546 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.058034 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.058034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192890 Printed all double excitations greater than 0.052855 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= 0.871425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701245 19.081854 2 0.864711 23.529982 3 0.871428 23.712765 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.177797603571705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4677 % Double Excitation Contribution : 6.5323 % ||T1||/||T2|| : 3.7826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.964212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.081092 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052210 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.056626 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052210 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056626 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.079150 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087192 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.058204 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.055509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.193357 Printed all double excitations greater than 0.051117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4791 % Double Excitation Contribution : 11.5209 % ||T1||/||T2|| : 2.7713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.637941 | | 3 2 | 1 1 | 49 | | 0.637941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.145757 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.102188 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.093389 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.102188 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.093389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.188127 Printed all double excitations greater than 0.067885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0183 % Double Excitation Contribution : 6.9817 % ||T1||/||T2|| : 3.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.655700 | | 3 2 | 1 1 | 49 | | 0.655700 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.074344 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056540 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.074344 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056540 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.058015 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.058015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052846 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= 0.864711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701251 19.082024 2 0.864730 23.530488 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.184496145976993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4726 % Double Excitation Contribution : 6.5274 % ||T1||/||T2|| : 3.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.964237 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.081006 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052167 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.056596 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052167 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056596 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.079126 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087178 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.058193 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.055508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.193362 Printed all double excitations greater than 0.051098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5034 % Double Excitation Contribution : 11.4966 % ||T1||/||T2|| : 2.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.638025 | | 3 2 | 1 1 | 49 | | 0.638025 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.145448 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.102051 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.093279 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.102051 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.093279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.188153 Printed all double excitations greater than 0.067813 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701359 19.084953 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701359 19.084952 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.347866615071595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5541 % Double Excitation Contribution : 6.4459 % ||T1||/||T2|| : 3.8097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.964659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.079610 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.051542 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.055998 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.051542 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.055998 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.078675 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.086860 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.058073 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.055518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193447 Printed all double excitations greater than 0.050777 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.871473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6863020114 18.6752277160 2 0.8610093825 23.4292571159 3 0.8638580039 23.5067720458 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.362923695078749 @@ 4 2 -110.188216323955615 @@ 4 3 -110.185367702608843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9104 % Double Excitation Contribution (+/-): 0.1352 % / 0.9544 % ||T1||/||T2|| : 9.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.986864 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.033025 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042753 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021443 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.024444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8565 % Double Excitation Contribution (+/-): 0.4833 % / 1.6602 % ||T1||/||T2|| : 6.7567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.659265 | | 3 2 | 1 1 | 49 | | 0.659265 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034667 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.034667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3094 % Double Excitation Contribution (+/-): 0.5195 % / 4.1711 % ||T1||/||T2|| : 4.5077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.657334 | | 3 2 | 1 1 | 49 | | 0.657334 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.099147 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.065930 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.059975 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.065930 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.059975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043316 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= 0.863858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686297 18.675086 2 0.861013 23.429367 3 0.863874 23.507203 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.185351857381349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9105 % Double Excitation Contribution (+/-): 0.1352 % / 0.9544 % ||T1||/||T2|| : 9.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.986863 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.033025 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042752 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021443 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.024444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8580 % Double Excitation Contribution (+/-): 0.4829 % / 1.6591 % ||T1||/||T2|| : 6.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.659275 | | 3 2 | 1 1 | 49 | | 0.659275 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034654 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.034654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3126 % Double Excitation Contribution (+/-): 0.5190 % / 4.1684 % ||T1||/||T2|| : 4.5093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.657346 | | 3 2 | 1 1 | 49 | | 0.657346 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.099102 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.065913 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.059963 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.065913 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.059963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043301 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= 0.861013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686295 18.675033 2 0.861006 23.429166 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.188219663822409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9105 % Double Excitation Contribution (+/-): 0.1352 % / 0.9544 % ||T1||/||T2|| : 9.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.986863 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.033025 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042752 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021442 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.024444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8580 % Double Excitation Contribution (+/-): 0.4829 % / 1.6591 % ||T1||/||T2|| : 6.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.659275 | | 3 2 | 1 1 | 49 | | 0.659275 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034654 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.034654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029271 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686326 18.675892 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.362899294499343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9204 % Double Excitation Contribution (+/-): 0.1339 % / 0.9457 % ||T1||/||T2|| : 9.5724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.986911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.032770 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042511 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021363 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.024404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020780 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -110.6981592253 Total MP2 energy: -111.0304037334 Total CC2 energy: -111.0315716227 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4200998 | 11.43150 | 92201.245 | 97.03 | | ^1A1 | 2 | 0.4709734 | 12.81584 | 103366.713 | 97.53 | | ^1A1 | 3 | 0.6128145 | 16.67553 | 134497.236 | 96.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3901226 | 10.61578 | 85622.018 | 99.43 | | ^3A1 | 2 | 0.4365977 | 11.88043 | 95822.119 | 99.27 | | ^3A1 | 3 | 0.5922197 | 16.11512 | 129977.205 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4081407 | 11.10607 | 89576.540 | 96.67 | | ^1B1 | 2 | 0.5766874 | 15.69246 | 126568.247 | 97.51 | | ^1B1 | 3 | 0.6431775 | 17.50175 | 141161.140 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3744330 | 10.18884 | 82178.546 | 99.43 | | ^3B1 | 2 | 0.5148609 | 14.01008 | 112998.908 | 99.32 | | ^3B1 | 3 | 0.6359690 | 17.30560 | 139579.052 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4081407 | 11.10607 | 89576.540 | 96.67 | | ^1B2 | 2 | 0.5766874 | 15.69246 | 126568.247 | 97.51 | | ^1B2 | 3 | 0.6431775 | 17.50175 | 141161.140 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3744330 | 10.18884 | 82178.546 | 99.43 | | ^3B2 | 2 | 0.5148609 | 14.01008 | 112998.908 | 99.32 | | ^3B2 | 3 | 0.6359690 | 17.30560 | 139579.052 | 98.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7090772 | 19.29497 | 155624.455 | 96.91 | | ^1A2 | 2 | 0.8735678 | 23.77099 | 191725.974 | 96.04 | | ^1A2 | 3 | 0.8753506 | 23.81950 | 192117.253 | 96.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6907610 | 18.79656 | 151604.524 | 99.41 | | ^3A2 | 2 | 0.8650556 | 23.53936 | 189857.759 | 98.73 | | ^3A2 | 3 | 0.8755589 | 23.82517 | 192162.955 | 98.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.6114718346 2 ^1A1 -110.5605982185 3 ^1A1 -110.4187571188 1 ^3A1 -110.6414489994 2 ^3A1 -110.5949739213 3 ^3A1 -110.4393518953 1 ^1B1 -110.6234308736 2 ^1B1 -110.4548842503 3 ^1B1 -110.3883941372 1 ^3B1 -110.6571386138 2 ^3B1 -110.5167107095 3 ^3B1 -110.3956026596 1 ^1B2 -110.6234308736 2 ^1B2 -110.4548842503 3 ^1B2 -110.3883941372 1 ^3B2 -110.6571386138 2 ^3B2 -110.5167107095 3 ^3B2 -110.3956026596 1 ^1A2 -110.3224944268 2 ^1A2 -110.1580038015 3 ^1A2 -110.1562210034 1 ^3A2 -110.3408105802 2 ^3A2 -110.1665160149 3 ^3A2 -110.1560127683 Total SCF energy: -110.6981592253 Total RSTAR energy: -111.0315716227 Total CCSD energy: -111.0400114290 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4192696 | 11.40891 | 92019.042 | 96.08 | | ^1A1 | 2 | 0.4681353 | 12.73861 | 102743.830 | 96.34 | | ^1A1 | 3 | 0.6114064 | 16.63721 | 134188.189 | 95.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3898941 | 10.60956 | 85571.872 | 99.28 | | ^3A1 | 2 | 0.4358124 | 11.85906 | 95649.768 | 99.07 | | ^3A1 | 3 | 0.5921213 | 16.11244 | 129955.610 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4056547 | 11.03842 | 89030.904 | 95.49 | | ^1B1 | 2 | 0.5749872 | 15.64620 | 126195.108 | 96.61 | | ^1B1 | 3 | 0.6503988 | 17.69825 | 142746.041 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3728607 | 10.14606 | 81833.466 | 99.21 | | ^3B1 | 2 | 0.5132035 | 13.96498 | 112635.157 | 99.08 | | ^3B1 | 3 | 0.6421164 | 17.47287 | 140928.249 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4056547 | 11.03842 | 89030.904 | 95.49 | | ^1B2 | 2 | 0.5749872 | 15.64620 | 126195.108 | 96.61 | | ^1B2 | 3 | 0.6503988 | 17.69825 | 142746.041 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3728607 | 10.14606 | 81833.466 | 99.21 | | ^3B2 | 2 | 0.5132035 | 13.96498 | 112635.157 | 99.08 | | ^3B2 | 3 | 0.6421164 | 17.47287 | 140928.249 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7033226 | 19.13838 | 154361.477 | 94.89 | | ^1A2 | 2 | 0.8709017 | 23.69844 | 191140.822 | 93.17 | | ^1A2 | 3 | 0.8755337 | 23.82448 | 192157.424 | 95.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6867042 | 18.68617 | 150714.153 | 99.09 | | ^3A2 | 2 | 0.8643954 | 23.52140 | 189712.862 | 98.48 | | ^3A2 | 3 | 0.8714727 | 23.71398 | 191266.145 | 97.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.6207418190 2 ^1A1 -110.5718760909 3 ^1A1 -110.4286050478 1 ^3A1 -110.6501172901 2 ^3A1 -110.6041990133 3 ^3A1 -110.4478900979 1 ^1B1 -110.6343567766 2 ^1B1 -110.4650242036 3 ^1B1 -110.3896126052 1 ^3B1 -110.6671507176 2 ^3B1 -110.5268078881 3 ^3B1 -110.3978950754 1 ^1B2 -110.6343567766 2 ^1B2 -110.4650242036 3 ^1B2 -110.3896126052 1 ^3B2 -110.6671507176 2 ^3B2 -110.5268078881 3 ^3B2 -110.3978950754 1 ^1A2 -110.3366887815 2 ^1A2 -110.1691097546 3 ^1A2 -110.1644777760 1 ^3A2 -110.3533072152 2 ^3A2 -110.1756160188 3 ^3A2 -110.1685387399 Total SCF energy: -110.6981592253 Total RSTAR energy: -111.0400114290 Total CC3 energy: -111.0492257065 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4179725 | 11.37361 | 91734.359 | 95.27 | | ^1A1 | 2 | 0.4668364 | 12.70326 | 102458.744 | 95.82 | | ^1A1 | 3 | 0.6100365 | 16.59994 | 133887.543 | 94.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3896675 | 10.60339 | 85522.138 | 99.15 | | ^3A1 | 2 | 0.4355851 | 11.85287 | 95599.880 | 98.89 | | ^3A1 | 3 | 0.5914444 | 16.09402 | 129807.043 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4046432 | 11.01090 | 88808.916 | 94.72 | | ^1B1 | 2 | 0.5739328 | 15.61751 | 125963.683 | 95.98 | | ^1B1 | 3 | 0.6479822 | 17.63249 | 142215.654 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3728391 | 10.14547 | 81828.725 | 99.08 | | ^3B1 | 2 | 0.5126269 | 13.94929 | 112508.603 | 98.90 | | ^3B1 | 3 | 0.6399372 | 17.41358 | 140449.976 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4046432 | 11.01090 | 88808.916 | 94.72 | | ^1B2 | 2 | 0.5739328 | 15.61751 | 125963.683 | 95.98 | | ^1B2 | 3 | 0.6479822 | 17.63249 | 142215.654 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3728391 | 10.14547 | 81828.725 | 99.08 | | ^3B2 | 2 | 0.5126269 | 13.94929 | 112508.603 | 98.90 | | ^3B2 | 3 | 0.6399372 | 17.41358 | 140449.976 | 98.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7013591 | 19.08495 | 153930.527 | 93.55 | | ^1A2 | 2 | 0.8647296 | 23.53049 | 189786.200 | 88.50 | | ^1A2 | 3 | 0.8714281 | 23.71276 | 191256.360 | 93.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6863264 | 18.67589 | 150631.235 | 98.92 | | ^3A2 | 2 | 0.8610060 | 23.42917 | 188968.982 | 97.86 | | ^3A2 | 3 | 0.8638738 | 23.50720 | 189598.393 | 95.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.6312532078 2 ^1A1 -110.5823893133 3 ^1A1 -110.4391891686 1 ^3A1 -110.6595581705 2 ^3A1 -110.6136405989 3 ^3A1 -110.4577812961 1 ^1B1 -110.6445825072 2 ^1B1 -110.4752929339 3 ^1B1 -110.4012435039 1 ^3B1 -110.6763865988 2 ^3B1 -110.5365987888 3 ^3B1 -110.4092885242 1 ^1B2 -110.6445825072 2 ^1B2 -110.4752929339 3 ^1B2 -110.4012435039 1 ^3B2 -110.6763865988 2 ^3B2 -110.5365987888 3 ^3B2 -110.4092885242 1 ^1A2 -110.3478666151 2 ^1A2 -110.1844961460 3 ^1A2 -110.1777976036 1 ^3A2 -110.3628992945 2 ^3A2 -110.1882196638 3 ^3A2 -110.1853518574 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 34211.381 8637.771 Date and time (Linux) : Wed Jan 22 17:07:10 2020 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 30 minutes 19 seconds Total wall time used in DALTON: 2 hours 24 minutes 0 seconds Date and time (Linux) : Wed Jan 22 17:07:10 2020 Host name : nazare040.cluster