************************************************************************ *************** 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 13:52:55 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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 0.42864927 Isotope 1 6 : 0.00000000 0.00000000 -0.57135073 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 -0.5713507257 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.919934 0.000000 1.000000 0.000000 IC 1.919934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 263227.28 MHz ( 8.780317 cm-1) @ Nuclear repulsion energy : 48.000000000000 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 0.00108984 0.00277010 0.00924005 Time used in DERHAM is 0.13 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 4.29 seconds Total CPU time used in HERMIT: 4.61 seconds Total wall time used in HERMIT: 1.17 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 -20.748212 -11.466834 -1.718899 -0.782691 -0.253684 -0.034579 Huckel EWMO eigenvalues for symmetry : 2 -0.882841 -0.140259 Huckel EWMO eigenvalues for symmetry : 3 -0.882841 -0.140259 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:52:56 2020 Host name : nazare053.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.17 seconds WALL time used in FORMSUP is 0.59 seconds @ 1 -106.700113568 9.11D+00 -1.07D+02 5 1 1 0 Virial theorem: -V/T = 1.896246 @ MULPOP C -2.55; O 2.55; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.139679640 2.76D+00 -1.44D+00 5 1 1 0 Virial theorem: -V/T = 1.836447 @ MULPOP C 0.89; O -0.89; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.315565874 4.37D-01 -1.76D-01 5 1 1 0 Virial theorem: -V/T = 1.872376 @ MULPOP C 0.48; O -0.48; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.325495727 1.02D-01 -9.93D-03 5 1 1 0 Virial theorem: -V/T = 1.869583 @ MULPOP C 0.60; O -0.60; ----------------------------------------------------------------------------- @ 5 -108.326431892 2.23D-02 -9.36D-04 5 1 1 0 Virial theorem: -V/T = 1.869779 @ MULPOP C 0.59; O -0.59; ----------------------------------------------------------------------------- @ 6 -108.326468049 4.49D-03 -3.62D-05 5 1 1 0 Virial theorem: -V/T = 1.869799 @ MULPOP C 0.60; O -0.60; ----------------------------------------------------------------------------- @ 7 -108.326469573 8.38D-04 -1.52D-06 5 1 1 0 Virial theorem: -V/T = 1.869808 @ MULPOP C 0.60; O -0.60; ----------------------------------------------------------------------------- @ 8 -108.326469624 6.10D-05 -5.05D-08 5 1 1 0 Virial theorem: -V/T = 1.869801 @ MULPOP C 0.60; O -0.60; ----------------------------------------------------------------------------- @ 9 -108.326469624 7.39D-06 -5.23D-10 5 1 1 0 Virial theorem: -V/T = 1.869801 @ MULPOP C 0.60; O -0.60; ----------------------------------------------------------------------------- @ 10 -108.326469624 8.60D-07 -8.16D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -108.326469624393 8.60D-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 -20.83504454 -11.57378991 -1.52184615 -0.66413403 -0.45341602 0.17724744 0.23382794 0.40365085 0.57111917 0.70079289 0.78181821 0.82966075 1.14258430 1.34905376 1.66787450 1.74772551 1.81284346 1.93957015 2.12704769 2.26350932 2.41391059 3.10499750 3.37626380 3.64374552 4.03439801 2 B1 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519 1.09500229 1.60195516 1.86651756 2.16314118 2.28010062 2.63591753 3.28531092 3.73166849 4.28553932 4.56366738 5.31119480 5.65904613 5.80078105 6.32026122 6.49832904 7.98740219 3 B2 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519 1.09500229 1.60195516 1.86651756 2.16314118 2.28010062 2.63591753 3.28531092 3.73166849 4.28553932 4.56366738 5.31119480 5.65904613 5.80078105 6.32026122 6.49832904 7.98740219 4 A2 0.57111917 1.34905376 1.81284346 2.26350932 3.64374552 4.03439801 5.08481189 5.16675572 5.78375727 7.40241446 8.74363318 9.72616812 11.19532120 12.20691552 15.61211899 23.55706442 E(LUMO) : 0.17724744 au (symmetry 1) - E(HOMO) : -0.45341602 au (symmetry 1) ------------------------------------------ gap : 0.63066346 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.456 0.913 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -108.326469624393 @ Nuclear repulsion: 48.000000000000 @ Electronic energy: -156.326469624393 @ Final gradient norm: 0.000000860433 Date and time (Linux) : Wed Jan 22 13:52:57 2020 Host name : nazare053.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 -0.0216 -0.9970 0.0164 -0.0035 0.0008 0.0306 0.0717 2 C :s -0.0325 -0.0489 -0.9876 0.8110 0.5061 0.2242 0.5324 3 C :s -0.0636 -0.0745 0.1576 0.0138 -0.0492 -1.3829 -0.5459 4 C :s 0.0657 0.1074 0.4422 -0.7136 0.1397 -5.0543 15.9512 5 C :s 0.0111 0.0242 0.2746 -0.3155 0.3804 -6.6255 -4.4395 6 C :pz -0.0474 -0.2757 -0.7635 1.2264 -0.9127 -0.2756 -0.2629 7 C :pz -0.0149 0.1850 0.1870 -0.2559 0.2453 -3.3230 -2.8963 8 C :pz 0.0417 0.1782 0.3187 -0.7191 0.0892 1.4196 14.6069 9 C :pz 0.0120 0.0713 0.1915 -0.3223 0.0971 -1.2501 2.6815 10 C :dxx 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665 11 C :dyy 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665 12 C :dzz -0.0043 -0.0071 -0.0138 0.0220 -0.0067 -0.0910 -0.0111 13 C :dxx -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059 14 C :dyy -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059 15 C :dzz -0.0018 0.0095 0.0398 -0.0182 -0.0012 -0.1524 0.7288 16 C :dxx -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299 17 C :dyy -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299 18 C :dzz 0.0010 0.0042 -0.0002 -0.0566 -0.0623 0.9832 4.2229 19 C :fxxz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379 20 C :fyyz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379 21 C :fzzz -0.0011 -0.0110 -0.0053 0.0138 -0.0076 0.0379 0.0193 22 C :fxxz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318 23 C :fyyz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318 24 C :fzzz -0.0011 -0.0024 0.0020 0.0230 0.0136 -0.4513 -0.9802 25 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277 26 C :g500 0.0011 0.0070 0.0031 -0.0126 0.0089 -0.0772 -0.0554 27 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498 28 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277 29 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498 31 O :s -1.0017 0.0389 0.0083 0.0033 -0.0011 0.0388 -0.0070 32 O :s -0.0278 -0.0850 -1.0530 0.0785 -0.3557 0.2631 -0.1633 33 O :s 0.0229 0.0323 0.0394 -0.0837 0.0116 0.8740 0.0694 34 O :s 0.0331 0.0284 0.1554 -0.4661 -0.0256 6.1461 3.1490 35 O :s -0.0087 -0.0671 0.1849 0.4898 0.1552 1.1611 -31.4822 36 O :pz 0.0643 0.0935 0.2701 -1.2179 0.0990 0.2403 -0.0445 37 O :pz -0.0542 0.0234 0.0282 -0.0826 0.0420 -0.3613 0.4827 38 O :pz 0.0027 -0.2180 -0.2480 0.7758 -0.2327 -2.4709 -4.1461 39 O :pz -0.0134 -0.0160 -0.0727 0.0048 -0.1114 0.7374 3.7880 42 O :dzz -0.0066 -0.0138 0.0002 0.0117 -0.0107 -0.0337 0.0083 43 O :dxx -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413 44 O :dyy -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413 45 O :dzz 0.0313 0.0325 -0.0201 -0.0207 0.0036 0.3528 0.1125 46 O :dxx -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798 47 O :dyy -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798 48 O :dzz -0.0036 0.0287 0.0151 -0.1207 0.0241 0.1353 1.2318 52 O :fxxz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983 53 O :fyyz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983 54 O :fzzz -0.0058 0.0140 0.0163 -0.0486 0.0141 0.1140 0.2608 57 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121 59 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121 60 O :g500 -0.0027 -0.0032 0.0016 0.0012 -0.0015 -0.0214 0.0112 Orbital 8 9 10 11 12 13 14 1 C :s -0.0012 -0.0000 0.0367 0.1375 -0.0142 -0.0079 0.0000 2 C :s 0.1735 -0.0000 -0.0863 0.1488 -0.1012 -0.3123 0.0000 3 C :s 5.1826 0.0000 -0.4477 -2.5668 -2.4670 10.0230 -0.0000 4 C :s 38.3000 -0.0000 -13.5950 20.6596 1.2316 72.1538 0.0000 5 C :s -3.1084 0.0000 -8.7949 -5.9282 -0.2526 -1.0239 -0.0000 6 C :pz 0.3609 0.0000 0.2300 0.5257 0.0179 -0.7012 -0.0000 7 C :pz -3.6845 0.0000 -9.3425 -7.1701 1.5031 -5.7198 -0.0000 8 C :pz 20.4805 -0.0000 3.0974 28.9137 0.6611 46.3613 0.0000 9 C :pz -0.9792 -0.0000 -2.2204 2.5451 -0.0110 0.4549 0.0000 10 C :dxx -0.0026 0.1855 -0.0866 -0.1513 0.0656 0.0578 -0.0792 11 C :dyy -0.0026 -0.1855 -0.0866 -0.1513 0.0656 0.0578 0.0792 12 C :dzz 0.0175 0.0000 -0.0746 -0.0756 -0.3188 -0.1387 -0.0000 13 C :dxx 0.5218 -0.8130 2.4273 1.4008 -0.0536 0.5230 -0.6305 14 C :dyy 0.5218 0.8130 2.4273 1.4008 -0.0536 0.5230 0.6305 15 C :dzz -1.2888 0.0000 -1.9503 1.8808 1.8253 -1.4222 -0.0000 16 C :dxx 3.1796 0.7025 3.7824 5.5937 -3.0452 3.5187 -0.6951 17 C :dyy 3.1796 -0.7025 3.7824 5.5937 -3.0452 3.5187 0.6951 18 C :dzz 3.8186 -0.0000 1.1643 8.0297 0.1892 6.5147 0.0000 19 C :fxxz 0.0650 0.0119 0.1944 -0.0363 0.1513 0.1376 -0.1317 20 C :fyyz 0.0650 -0.0119 0.1944 -0.0363 0.1513 0.1376 0.1317 21 C :fzzz -0.0760 0.0000 0.0305 0.0806 0.0958 -0.1495 -0.0000 22 C :fxxz -1.2834 0.1046 -1.1715 -2.3581 0.8372 -2.4399 -0.4829 23 C :fyyz -1.2834 -0.1046 -1.1715 -2.3581 0.8372 -2.4399 0.4829 24 C :fzzz -1.4970 0.0000 -1.7003 -2.0393 1.1029 -2.7253 -0.0000 25 C :g500 -0.0147 0.0839 -0.0946 -0.0738 -0.0013 -0.0050 -0.0013 26 C :g500 -0.0294 0.0000 -0.1892 -0.1476 -0.0026 -0.0100 -0.0000 27 C :g500 0.1258 0.0954 0.0499 -0.1434 -0.1233 0.2025 -0.0689 28 C :g500 -0.0147 -0.0839 -0.0946 -0.0738 -0.0013 -0.0050 0.0013 29 C :g500 0.1258 -0.0954 0.0499 -0.1434 -0.1233 0.2025 0.0689 30 C :g500 0.0984 -0.0000 0.1046 -0.0268 -0.1258 0.1196 0.0000 31 O :s 0.0313 0.0000 0.0401 -0.0032 0.1441 0.0883 -0.0000 32 O :s 0.1691 0.0000 -0.1212 0.1855 0.3744 0.1937 0.0000 33 O :s 0.7633 -0.0000 3.2341 0.3666 -1.9542 0.4921 0.0000 34 O :s -6.3688 -0.0000 18.7051 9.4570 -15.6337 -23.0182 0.0000 35 O :s -40.2005 0.0000 -7.7856 -56.5584 32.0818 -61.0964 -0.0000 36 O :pz -0.2994 -0.0000 -0.1208 0.0358 -0.2368 0.4724 0.0000 37 O :pz -1.3676 0.0000 -0.9739 0.8982 -1.3211 -3.0819 -0.0000 38 O :pz 9.9349 -0.0000 -2.6177 -10.5609 2.7573 21.5845 0.0000 39 O :pz 10.6628 -0.0000 5.5193 5.4957 -7.6449 10.3349 0.0000 40 O :dxx -0.0142 -0.0001 -0.0107 -0.0047 -0.0489 -0.0339 0.0397 41 O :dyy -0.0142 0.0001 -0.0107 -0.0047 -0.0489 -0.0339 -0.0397 42 O :dzz -0.0138 0.0000 -0.0397 0.0220 -0.0938 -0.0707 -0.0000 43 O :dxx -0.0765 0.0053 -0.0235 0.0626 -0.3156 -0.2514 0.0878 44 O :dyy -0.0765 -0.0053 -0.0235 0.0626 -0.3156 -0.2514 -0.0878 45 O :dzz -0.1290 -0.0000 0.6357 0.4146 0.2886 -0.2782 0.0000 46 O :dxx -0.3302 -0.1770 1.5390 1.6472 -4.2048 -2.5279 1.5580 47 O :dyy -0.3302 0.1770 1.5390 1.6472 -4.2048 -2.5279 -1.5580 48 O :dzz -1.6792 0.0000 0.5120 2.9214 -3.3494 -4.5787 -0.0000 49 O :fxxz -0.0183 -0.0007 0.0162 0.0110 0.0168 -0.0423 -0.0195 50 O :fyyz -0.0183 0.0007 0.0162 0.0110 0.0168 -0.0423 0.0195 51 O :fzzz -0.0015 0.0000 -0.0029 -0.0038 -0.0194 -0.0089 -0.0000 52 O :fxxz -0.4609 0.0404 0.2687 0.6915 -0.4159 -1.1147 -0.3147 53 O :fyyz -0.4609 -0.0404 0.2687 0.6915 -0.4159 -1.1147 0.3147 54 O :fzzz -0.4237 0.0000 0.2591 0.5804 -0.4680 -1.0941 -0.0000 55 O :g500 -0.0047 -0.0023 0.0016 -0.0049 -0.0091 -0.0121 0.0129 56 O :g500 -0.0093 0.0000 0.0031 -0.0099 -0.0183 -0.0242 -0.0000 57 O :g500 -0.0167 -0.0047 -0.0325 0.0174 -0.0838 -0.0551 0.0432 58 O :g500 -0.0047 0.0023 0.0016 -0.0049 -0.0091 -0.0121 -0.0129 59 O :g500 -0.0167 0.0047 -0.0325 0.0174 -0.0838 -0.0551 -0.0432 60 O :g500 -0.0157 0.0000 -0.0317 0.0180 -0.0639 -0.0485 -0.0000 Orbital 15 1 C :s -0.0890 2 C :s -0.7149 3 C :s -6.0980 4 C :s 27.1597 5 C :s 7.6883 6 C :pz -0.1038 7 C :pz 19.6638 8 C :pz -17.8001 9 C :pz 1.1641 10 C :dxx 0.2749 11 C :dyy 0.2749 12 C :dzz -0.3741 13 C :dxx -4.6004 14 C :dyy -4.6004 15 C :dzz 6.1482 16 C :dxx -6.2781 17 C :dyy -6.2781 18 C :dzz -3.5278 19 C :fxxz -0.1607 20 C :fyyz -0.1607 21 C :fzzz 0.0901 22 C :fxxz 3.9192 23 C :fyyz 3.9192 24 C :fzzz 4.8597 25 C :g500 0.1758 26 C :g500 0.3516 27 C :g500 -0.2970 28 C :g500 0.1758 29 C :g500 -0.2970 30 C :g500 -0.4285 31 O :s -0.0360 32 O :s -0.3926 33 O :s -6.4374 34 O :s -38.1747 35 O :s 36.7787 36 O :pz 0.0119 37 O :pz 0.4141 38 O :pz 4.7649 39 O :pz -9.0456 42 O :dzz 0.0220 43 O :dxx -0.2141 44 O :dyy -0.2141 45 O :dzz -0.6071 46 O :dxx -5.2970 47 O :dyy -5.2970 48 O :dzz -1.1407 51 O :fzzz -0.0181 52 O :fxxz -0.8687 53 O :fyyz -0.8687 54 O :fzzz -1.0179 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133 2 C :px -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302 3 C :px -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263 4 C :px -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272 5 C :dxz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628 6 C :dxz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626 7 C :dxz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822 8 C :fxxx 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988 9 C :fxyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988 10 C :fxzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745 11 C :fxxx -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194 12 C :fxyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194 13 C :fxzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655 14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769 15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769 16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928 17 O :px 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325 18 O :px -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403 19 O :px -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254 20 O :px -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535 21 O :dxz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653 22 O :dxz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713 23 O :dxz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065 24 O :fxxx -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092 25 O :fxyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092 26 O :fxzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969 27 O :fxxx 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667 28 O :fxyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667 29 O :fxzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718 30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068 31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068 32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712 Orbital 8 9 10 11 1 C :px 0.0000 0.6012 0.7397 0.8488 2 C :px -0.0000 -1.4787 -2.2243 -8.9850 3 C :px 0.0000 -0.6230 17.3596 0.1407 4 C :px -0.0000 -0.8491 0.0772 -0.8565 5 C :dxz 0.0000 -0.2136 1.0510 -1.6633 6 C :dxz -0.0000 -2.2491 -5.7994 2.0749 7 C :dxz -0.0000 -2.1982 2.3224 -1.9516 8 C :fxxx 0.0140 0.0147 -0.1720 0.2375 9 C :fxyy -0.0419 0.0147 -0.1720 0.2375 10 C :fxzz -0.0000 -0.3086 -0.2674 -0.1280 11 C :fxxx -0.2366 -0.1286 -1.9236 -1.1654 12 C :fxyy 0.7097 -0.1286 -1.9236 -1.1654 13 C :fxzz -0.0000 -2.1733 -2.0043 -0.6465 14 C :g500 -0.0232 0.0689 0.4911 -0.4217 15 C :g500 0.0695 0.0689 0.4911 -0.4217 16 C :g500 0.0000 -0.1465 0.4602 -0.4267 17 O :px 0.0000 -0.4559 0.1999 -0.4270 18 O :px -0.0000 0.3632 1.0929 -3.6149 19 O :px 0.0000 8.0615 -4.1647 23.9224 20 O :px -0.0000 1.6543 -4.0406 1.8438 21 O :dxz 0.0000 0.0587 -0.0264 0.0964 22 O :dxz -0.0000 -0.8968 0.1372 -2.2262 23 O :dxz -0.0000 1.3674 1.4386 -4.1348 24 O :fxxx -0.0039 -0.0132 0.0252 -0.0672 25 O :fxyy 0.0118 -0.0132 0.0252 -0.0672 26 O :fxzz 0.0000 0.0241 -0.0351 0.1327 27 O :fxxx 0.0441 -0.2789 0.4494 -1.9434 28 O :fxyy -0.1323 -0.2789 0.4494 -1.9434 29 O :fxzz -0.0000 -0.7109 0.2799 -1.4308 30 O :g500 -0.0046 0.0579 -0.0317 0.0980 31 O :g500 0.0138 0.0579 -0.0317 0.0980 32 O :g500 -0.0000 0.0814 0.0295 0.0163 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133 2 C :py -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302 3 C :py -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263 4 C :py -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272 5 C :dyz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628 6 C :dyz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626 7 C :dyz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822 8 C :fxxy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988 9 C :fyyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988 10 C :fyzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745 11 C :fxxy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194 12 C :fyyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194 13 C :fyzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655 14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769 15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769 16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928 17 O :py 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325 18 O :py -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403 19 O :py -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254 20 O :py -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535 21 O :dyz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653 22 O :dyz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713 23 O :dyz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065 24 O :fxxy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092 25 O :fyyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092 26 O :fyzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969 27 O :fxxy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667 28 O :fyyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667 29 O :fyzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718 30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068 31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068 32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712 Orbital 8 9 10 11 1 C :py -0.0000 0.6012 0.7397 0.8488 2 C :py -0.0000 -1.4787 -2.2243 -8.9850 3 C :py -0.0000 -0.6230 17.3596 0.1407 4 C :py -0.0000 -0.8491 0.0772 -0.8565 5 C :dyz -0.0000 -0.2136 1.0510 -1.6633 6 C :dyz -0.0000 -2.2491 -5.7994 2.0749 7 C :dyz -0.0000 -2.1982 2.3224 -1.9516 8 C :fxxy -0.0419 0.0147 -0.1720 0.2375 9 C :fyyy 0.0140 0.0147 -0.1720 0.2375 10 C :fyzz -0.0000 -0.3086 -0.2674 -0.1280 11 C :fxxy 0.7097 -0.1286 -1.9236 -1.1654 12 C :fyyy -0.2366 -0.1286 -1.9236 -1.1654 13 C :fyzz -0.0000 -2.1733 -2.0043 -0.6465 14 C :g500 0.0695 0.0689 0.4911 -0.4217 15 C :g500 -0.0232 0.0689 0.4911 -0.4217 16 C :g500 0.0000 -0.1465 0.4602 -0.4267 17 O :py 0.0000 -0.4559 0.1999 -0.4270 18 O :py -0.0000 0.3632 1.0929 -3.6149 19 O :py 0.0000 8.0615 -4.1647 23.9224 20 O :py 0.0000 1.6543 -4.0406 1.8438 21 O :dyz 0.0000 0.0587 -0.0264 0.0964 22 O :dyz -0.0000 -0.8968 0.1372 -2.2262 23 O :dyz -0.0000 1.3674 1.4386 -4.1348 24 O :fxxy 0.0118 -0.0132 0.0252 -0.0672 25 O :fyyy -0.0039 -0.0132 0.0252 -0.0672 26 O :fyzz 0.0000 0.0241 -0.0351 0.1327 27 O :fxxy -0.1323 -0.2789 0.4494 -1.9434 28 O :fyyy 0.0441 -0.2789 0.4494 -1.9434 29 O :fyzz -0.0000 -0.7109 0.2799 -1.4308 30 O :g500 0.0138 0.0579 -0.0317 0.0980 31 O :g500 -0.0046 0.0579 -0.0317 0.0980 32 O :g500 0.0000 0.0814 0.0295 0.0163 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.3709 -0.1584 1.0330 0.4483 -2.3752 -1.1708 0.0000 2 C :dxy -1.6261 -1.2609 -7.6360 -6.7487 9.8508 10.8717 0.0000 3 C :dxy 1.4050 -1.3903 0.6498 -0.9123 -0.9605 0.1311 0.0000 4 C :fxyz 0.0237 -0.2633 -0.2276 -0.4200 -0.2416 0.7908 0.0000 5 C :fxyz 0.2092 -0.9657 -0.0819 -2.9435 0.3128 1.3382 0.0000 6 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 -0.2934 7 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 0.2934 8 C :g500 0.1909 -0.1377 0.5433 0.0639 -1.1010 -0.5748 -0.0000 9 O :dxy -0.0003 0.0793 0.0246 0.0280 -0.0199 -0.0678 0.0000 10 O :dxy 0.0106 0.1756 0.0816 0.4718 -0.2891 -0.4419 -0.0000 11 O :dxy -0.3540 3.1160 1.3706 4.5125 0.3193 -3.4701 -0.0000 12 O :fxyz -0.0013 -0.0390 -0.0350 -0.0580 0.0117 0.1134 0.0000 13 O :fxyz 0.0808 -0.6294 -0.3399 -0.9792 -0.7313 2.1227 0.0000 14 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 0.0121 15 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 -0.0121 16 O :g500 -0.0095 0.0864 0.0544 0.1134 0.0584 -0.2061 0.0000 Orbital 8 9 10 1 C :dxy -1.3770 0.2359 -0.8635 2 C :dxy 1.8739 -2.5600 9.1118 3 C :dxy -0.7870 -0.2268 -0.4229 4 C :fxyz -0.2210 -0.3108 -0.6213 5 C :fxyz -1.5481 -1.1796 0.3432 6 C :g500 -0.5180 0.3196 -1.0534 7 C :g500 -0.5180 0.3196 -1.0534 8 C :g500 -0.7680 -0.9658 -1.1246 9 O :dxy 0.2056 0.0260 0.1037 10 O :dxy 0.7161 1.2154 0.2104 11 O :dxy 2.3605 1.1743 -0.4784 12 O :fxyz -0.0302 -0.1693 -0.1077 13 O :fxyz -1.8353 0.3164 -0.0273 14 O :g500 0.1382 0.0391 0.0224 15 O :g500 0.1382 0.0391 0.0224 16 O :g500 0.2025 0.0044 0.1197 Total CPU time used in SIRIUS : 2.56 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Wed Jan 22 13:52:57 2020 Host name : nazare053.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -108.7534562325544556 Iter. 1: Coupled cluster CC2 energy : -108.7534502536258145 Iter. 2: Coupled cluster CC2 energy : -108.7548310448195821 Iter. 3: Coupled cluster CC2 energy : -108.7549704319791744 Iter. 4: Coupled cluster CC2 energy : -108.7549226243813223 Iter. 5: Coupled cluster CC2 energy : -108.7549195603736649 Iter. 6: Coupled cluster CC2 energy : -108.7549231598285360 Iter. 7: Coupled cluster CC2 energy : -108.7549231552075355 CC2 energy converged to within 0.10D-07 is -108.754923155208 Final 2-norm of the CC vector function: 1.74614210D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3264696244 Total MP2 energy: -108.7534562326 Total CC2 energy: -108.7549231552 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3926076508 10.6833976290 2 0.4528270759 12.3220515425 3 0.4974729387 13.5369272678 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.362315504433667 @@ 1 2 -108.302096079326631 @@ 1 3 -108.257450216551220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1235 % Double Excitation Contribution : 2.8765 % ||T1||/||T2|| : 5.8108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.978795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.045516 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.063376 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070780 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.037225 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2364 % Double Excitation Contribution : 2.7636 % ||T1||/||T2|| : 5.9316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.204099 | | 1 1 | 2 5 | 222 | | 0.947571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.052158 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087278 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.049139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4800 % Double Excitation Contribution : 4.5200 % ||T1||/||T2|| : 4.5961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.947827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.073989 | | 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.058327 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.059260 | | 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | -0.044060 | | 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | -0.044060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195428 Printed all double excitations greater than 0.042521 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3635703188 9.8932516326 2 0.4207963864 11.4504521454 3 0.4695723225 12.7777128820 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.391352836393850 @@ 1 2 -108.334126768772791 @@ 1 3 -108.285350832705717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4307 % Double Excitation Contribution (+/-): 0.1375 % / 0.4319 % ||T1||/||T2|| : 13.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.885516 | | 1 1 | 2 5 | 222 | | 0.416130 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.022499 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.015455 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2679 % Double Excitation Contribution (+/-): 0.1510 % / 0.5811 % ||T1||/||T2|| : 11.6443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.425820 | | 1 1 | 2 5 | 222 | | 0.868596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041701 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6784 % Double Excitation Contribution (+/-): 0.4221 % / 0.8995 % ||T1||/||T2|| : 8.6409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.955186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.024757 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.023166 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.026591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022992 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3835248237 10.4362413305 2 0.5091036567 13.8534152057 3 0.5891734918 16.0322262515 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.371398331553934 @@ 2 2 -108.245819498489070 @@ 2 3 -108.165749663413365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5944 % Double Excitation Contribution : 3.4056 % ||T1||/||T2|| : 5.3257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.973717 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.080447 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.090444 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.043396 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.057791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196565 Printed all double excitations greater than 0.036909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3221 % Double Excitation Contribution : 4.6779 % ||T1||/||T2|| : 4.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.953496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.075220 | | 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.052422 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.057748 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.047852 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.047968 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.049703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2601 % Double Excitation Contribution : 2.7399 % ||T1||/||T2|| : 5.9580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.959559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.047387 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.061239 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.041387 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.034560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033105 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3610803689 9.8254966489 2 0.5060048656 13.7690928088 3 0.5377702022 14.6334715895 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.393842786302542 @@ 2 2 -108.248918289650661 @@ 2 3 -108.217152952979745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3623 % Double Excitation Contribution (+/-): 0.1234 % / 0.5143 % ||T1||/||T2|| : 12.4829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.960563 | | 2 1 | 3 5 | 127 | | 0.221673 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022492 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.032704 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4049 % Double Excitation Contribution (+/-): 0.4622 % / 1.1329 % ||T1||/||T2|| : 7.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.960786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034564 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.027322 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.028757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3072 % Double Excitation Contribution (+/-): 0.1528 % / 0.5400 % ||T1||/||T2|| : 11.9721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.896982 | | 2 1 | 3 5 | 127 | | -0.333778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025633 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016648 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3835248237 10.4362413305 2 0.5091036567 13.8534152057 3 0.5891734918 16.0322262515 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.371398331553834 @@ 3 2 -108.245819498488927 @@ 3 3 -108.165749663412853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5944 % Double Excitation Contribution : 3.4056 % ||T1||/||T2|| : 5.3257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.973717 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.080447 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.090444 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.043396 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.057791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196565 Printed all double excitations greater than 0.036909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3221 % Double Excitation Contribution : 4.6779 % ||T1||/||T2|| : 4.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.953496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.075220 | | 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.052422 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.057748 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.047852 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.049703 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.047968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2601 % Double Excitation Contribution : 2.7399 % ||T1||/||T2|| : 5.9580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.959559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.047387 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.061239 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.041387 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.034560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033105 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3610803689 9.8254966489 2 0.5060048656 13.7690928088 3 0.5377702022 14.6334715895 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.393842786302500 @@ 3 2 -108.248918289650518 @@ 3 3 -108.217152952979220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3623 % Double Excitation Contribution (+/-): 0.1234 % / 0.5143 % ||T1||/||T2|| : 12.4829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.960563 | | 3 1 | 3 5 | 127 | | 0.221673 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022492 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.032704 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4049 % Double Excitation Contribution (+/-): 0.4622 % / 1.1329 % ||T1||/||T2|| : 7.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.960786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034564 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.027322 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.028757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3072 % Double Excitation Contribution (+/-): 0.1528 % / 0.5400 % ||T1||/||T2|| : 11.9721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.896982 | | 3 1 | 3 5 | 127 | | -0.333778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025633 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016648 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6890411878 18.7497644968 2 0.8173029037 22.2399433292 3 1.0183426907 27.7105142145 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.065881967442408 @@ 4 2 -107.937620251481988 @@ 4 3 -107.736580464491723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8790 % Double Excitation Contribution : 3.1210 % ||T1||/||T2|| : 5.5714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.979005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.048630 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.062121 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.060205 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.048183 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.046752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6573 % Double Excitation Contribution : 4.3427 % ||T1||/||T2|| : 4.6933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.966777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.065414 | | 4 1 1 1 | 14 6 1 3 | 14 116 | 67420 | 0.046087 | | 4 1 1 1 | 2 6 2 3 | 18 116 | 67424 | 0.041852 | | 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.048070 | | 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.048070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2608 % Double Excitation Contribution : 4.7392 % ||T1||/||T2|| : 4.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.677270 | | 3 2 | 1 1 | 81 | | -0.677270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.048125 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.048125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195203 Printed all double excitations greater than 0.043539 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6747254247 18.3602127690 2 0.8166906358 22.2232826704 3 1.0137633313 27.5859035060 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.080197730459943 @@ 4 2 -107.938232519446430 @@ 4 3 -107.741159823905747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3971 % Double Excitation Contribution (+/-): 0.1155 % / 0.4874 % ||T1||/||T2|| : 12.8396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.991108 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.022815 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.027930 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.019301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5007 % Double Excitation Contribution (+/-): 0.4146 % / 1.0847 % ||T1||/||T2|| : 8.1053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.981902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.031769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3209 % Double Excitation Contribution (+/-): 0.5768 % / 1.1023 % ||T1||/||T2|| : 7.6521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.683708 | | 3 2 | 1 1 | 81 | | -0.683708 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.005537 | | 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.006839 | | 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.007166 | | 3 2 1 1 | 5 1 5 3 | 129 63 | (-) 14141 | 0.005463 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005537 | | 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.006839 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009584 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.009599 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.009584 | | 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.007166 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.009599 | | 3 2 1 1 | 1 5 3 5 | 63 129 | (-) 28991 | -0.005463 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.006168 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.006164 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.005929 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.005929 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.006164 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.006168 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.017883 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.019731 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.017383 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.018763 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005232 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005224 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.009272 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.009493 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.014411 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.015756 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.006602 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.007003 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.009927 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.018845 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.024047 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006317 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005211 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.016324 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.019859 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006650 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007855 | | 4 1 1 1 | 5 27 5 4 | 69 192 | (+) 78267 | -0.007429 | | 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | 0.008743 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011452 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012184 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014084 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.008136 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.008709 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008777 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.009000 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.006437 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008605 | | 4 1 1 1 | 10 45 3 5 | 42 265 | (-) 88606 | -0.005253 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.016324 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.019859 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006650 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007855 | | 4 1 1 1 | 8 46 1 5 | 8 266 | (+) 88714 | -0.007429 | | 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | 0.008743 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011452 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014084 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | 0.008709 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.009000 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012184 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.008136 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.006437 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008605 | | 3 1 2 1 | 23 26 1 4 | 103 191 | (-) 78159 | -0.005253 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.017883 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.019731 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.017383 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.018763 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.005232 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.005224 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.009272 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.009493 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.014411 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.015756 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.006602 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.007003 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012758 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015765 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.009180 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.010493 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012758 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015765 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.009180 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010493 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.009927 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.018845 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.024047 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006317 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005211 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.005183 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -108.7549231552075355 Iter. 1: Coupled cluster CCSD energy : -108.7605718157580412 Iter. 2: Coupled cluster CCSD energy : -108.7643485571644675 Iter. 3: Coupled cluster CCSD energy : -108.7644379623761210 Iter. 4: Coupled cluster CCSD energy : -108.7643571670956391 Iter. 5: Coupled cluster CCSD energy : -108.7643600049900527 Iter. 6: Coupled cluster CCSD energy : -108.7643612999230811 Iter. 7: Coupled cluster CCSD energy : -108.7643607586162631 Iter. 8: Coupled cluster CCSD energy : -108.7643606829448260 Iter. 9: Coupled cluster CCSD energy : -108.7643607032602802 Iter. 10: Coupled cluster CCSD energy : -108.7643607009884903 CCSD energy converged to within 0.10D-07 is -108.764360700988 Final 2-norm of the CC vector function: 3.99617290D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3264696244 Total RSTAR energy: -108.7549231552 Total CCSD energy: -108.7643607010 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3927084291 10.6861399469 2 0.4514255627 12.2839144292 3 0.5079443590 13.8218691104 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.371652271882738 @@ 1 2 -108.312935138275648 @@ 1 3 -108.256416341976077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3751 % Double Excitation Contribution : 3.6249 % ||T1||/||T2|| : 5.1562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.974484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.043134 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.065803 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.084877 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.049898 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.058394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2810 % Double Excitation Contribution : 3.7190 % ||T1||/||T2|| : 5.0881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.949439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.065274 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.100650 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.077197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196246 Printed all double excitations greater than 0.038569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6790 % Double Excitation Contribution : 4.3210 % ||T1||/||T2|| : 4.7056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.953619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.063898 | | 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.053380 | | 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.044269 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.060642 | | 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.046423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.195631 Printed all double excitations greater than 0.041574 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3637976541 9.8994377409 2 0.4206982245 11.4477810243 3 0.4756719153 12.9436912452 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.400563046871000 @@ 1 2 -108.343662476450902 @@ 1 3 -108.288688785684982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3276 % Double Excitation Contribution (+/-): 0.1280 % / 0.5444 % ||T1||/||T2|| : 12.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.884581 | | 1 1 | 2 5 | 222 | | 0.416567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024378 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.017540 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.025466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1227 % Double Excitation Contribution (+/-): 0.1349 % / 0.7424 % ||T1||/||T2|| : 10.6293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.424594 | | 1 1 | 2 5 | 222 | | 0.867371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.046459 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7661 % Double Excitation Contribution (+/-): 0.3663 % / 0.8677 % ||T1||/||T2|| : 8.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.950371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.025848 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.028798 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.023231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022216 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3822502400 10.4015581450 2 0.5186224158 14.1124338152 3 0.5881450561 16.0042410926 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.382110460987235 @@ 2 2 -108.245738285225229 @@ 2 3 -108.176215644892835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6751 % Double Excitation Contribution : 4.3249 % ||T1||/||T2|| : 4.7034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.968704 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.084569 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103340 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053496 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195627 Printed all double excitations greater than 0.041593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5901 % Double Excitation Contribution : 4.4099 % ||T1||/||T2|| : 4.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.951926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.062549 | | 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.045752 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.061228 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.053832 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.043243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.042000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4887 % Double Excitation Contribution : 3.5113 % ||T1||/||T2|| : 5.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.955899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050723 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.073584 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041088 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.052417 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.038213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3597803308 9.7901208123 2 0.5141692518 13.9912570602 3 0.5370485436 14.6138342603 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.404580370198289 @@ 2 2 -108.250191449169790 @@ 2 3 -108.227312157350852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1712 % Double Excitation Contribution (+/-): 0.1097 % / 0.7191 % ||T1||/||T2|| : 10.9385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.959416 | | 2 1 | 3 5 | 127 | | 0.223164 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.027831 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.040114 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019679 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.030910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5422 % Double Excitation Contribution (+/-): 0.3728 % / 1.0851 % ||T1||/||T2|| : 8.2216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.948761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029184 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.030563 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.026743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1058 % Double Excitation Contribution (+/-): 0.1482 % / 0.7460 % ||T1||/||T2|| : 10.5275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.889180 | | 2 1 | 3 5 | 127 | | -0.331491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030715 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030566 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019387 | | 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.020891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018913 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3822502400 10.4015581450 2 0.5186224158 14.1124338152 3 0.5881450561 16.0042410926 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.382110460987207 @@ 3 2 -108.245738285225215 @@ 3 3 -108.176215644893233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6751 % Double Excitation Contribution : 4.3249 % ||T1||/||T2|| : 4.7034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.968704 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.084569 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103340 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053496 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195627 Printed all double excitations greater than 0.041593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5901 % Double Excitation Contribution : 4.4099 % ||T1||/||T2|| : 4.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.951926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.062549 | | 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.045752 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.061228 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.053832 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.043243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.042000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4887 % Double Excitation Contribution : 3.5113 % ||T1||/||T2|| : 5.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.955899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050723 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.073584 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041088 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.052417 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.038213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3597803308 9.7901208123 2 0.5141692518 13.9912570602 3 0.5370485436 14.6138342603 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.404580370198232 @@ 3 2 -108.250191449169790 @@ 3 3 -108.227312157351179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1712 % Double Excitation Contribution (+/-): 0.1097 % / 0.7191 % ||T1||/||T2|| : 10.9385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.959416 | | 3 1 | 3 5 | 127 | | 0.223164 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.027831 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.040114 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019679 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.030910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5422 % Double Excitation Contribution (+/-): 0.3728 % / 1.0851 % ||T1||/||T2|| : 8.2216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.948761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029184 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.030563 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.026743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1058 % Double Excitation Contribution (+/-): 0.1482 % / 0.7460 % ||T1||/||T2|| : 10.5275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.889180 | | 3 1 | 3 5 | 127 | | -0.331491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030715 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030566 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019387 | | 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.020891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018913 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6846444272 18.6301225568 2 0.8208295493 22.3359082365 3 1.0145486567 27.6072732961 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.079716273748730 @@ 4 2 -107.943531151701904 @@ 4 3 -107.749812044327683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3058 % Double Excitation Contribution : 4.6942 % ||T1||/||T2|| : 4.5059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.971045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.055483 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.047107 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.047107 | | 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.044300 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.073081 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.078917 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057243 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.060406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0452 % Double Excitation Contribution : 4.9548 % ||T1||/||T2|| : 4.3798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.963528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.059236 | | 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.046200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8689 % Double Excitation Contribution : 23.1311 % ||T1||/||T2|| : 1.8230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.605014 | | 3 2 | 1 1 | 81 | | -0.605014 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.309465 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.108728 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.159934 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.108728 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.159934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.175350 Printed all double excitations greater than 0.096190 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6711888400 18.2639774026 2 0.8198044456 22.3080137449 3 1.0175217681 27.6881757749 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.093171860993124 @@ 4 2 -107.944556255436893 @@ 4 3 -107.746838932846131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1128 % Double Excitation Contribution (+/-): 0.1115 % / 0.7756 % ||T1||/||T2|| : 10.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.989534 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.030834 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038471 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021575 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.027613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3927 % Double Excitation Contribution (+/-): 0.3562 % / 1.2511 % ||T1||/||T2|| : 7.8241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.980525 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.028903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8152 % Double Excitation Contribution (+/-): 0.4563 % / 1.7286 % ||T1||/||T2|| : 6.6911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.679252 | | 3 2 | 1 1 | 81 | | -0.679252 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039248 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.034700 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.039248 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.034700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197803 Printed all double excitations greater than 0.029562 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -108.7643607009884903 Iter. 1: Coupled cluster CC3 energy : -108.7733379477456737 Iter. 2: Coupled cluster CC3 energy : -108.7734098680854800 Iter. 3: Coupled cluster CC3 energy : -108.7735581399299889 Iter. 4: Coupled cluster CC3 energy : -108.7735828181373279 Iter. 5: Coupled cluster CC3 energy : -108.7735757894699020 Iter. 6: Coupled cluster CC3 energy : -108.7735756435709931 Iter. 7: Coupled cluster CC3 energy : -108.7735762059235043 Iter. 8: Coupled cluster CC3 energy : -108.7735761297628869 Iter. 9: Coupled cluster CC3 energy : -108.7735761267905730 CC3 energy converged to within 0.10D-07 is -108.773576126791 Final 2-norm of the CC vector function: 4.50326489D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3264696244 Total RSTAR energy: -108.7643607010 Total CC3 energy: -108.7735761268 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.507944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3913211879 10.6483911923 2 0.4497719959 12.2389185870 3 0.5031568682 13.6915948576 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.382254938934253 @@ 1 2 -108.323804130901181 @@ 1 3 -108.270419258622454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4529 % Double Excitation Contribution : 4.5471 % ||T1||/||T2|| : 4.5817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.969896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.058154 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076546 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094810 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055432 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5782 % Double Excitation Contribution : 4.4218 % ||T1||/||T2|| : 4.6492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.945865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070982 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110594 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.081599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0256 % Double Excitation Contribution : 5.9744 % ||T1||/||T2|| : 3.9671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.943143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.083249 | | 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.065631 | | 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.051089 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.083777 | | 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.055958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.193934 Printed all double excitations greater than 0.048885 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= 0.503157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391319 10.648337 2 0.449769 12.238837 3 0.503160 13.691668 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.270416559008694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4530 % Double Excitation Contribution : 4.5470 % ||T1||/||T2|| : 4.5818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.969897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.058150 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076546 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094808 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055431 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5782 % Double Excitation Contribution : 4.4218 % ||T1||/||T2|| : 4.6492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.945862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070982 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110593 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.081599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0286 % Double Excitation Contribution : 5.9714 % ||T1||/||T2|| : 3.9682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.943168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.083213 | | 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.065609 | | 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.051080 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.083741 | | 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.055947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048873 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= 0.449769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391328 10.648586 2 0.449773 12.238943 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.323803216480258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4722 % Double Excitation Contribution : 4.5278 % ||T1||/||T2|| : 4.5919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.969996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.057800 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076310 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094599 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055337 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195420 Printed all double excitations greater than 0.042557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5917 % Double Excitation Contribution : 4.4083 % ||T1||/||T2|| : 4.6567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.945931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070869 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110382 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.081542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195542 Printed all double excitations greater than 0.041992 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391336 10.648789 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.382240310968797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4910 % Double Excitation Contribution : 4.5090 % ||T1||/||T2|| : 4.6019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.970093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.057451 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076084 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094388 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055243 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195439 Printed all double excitations greater than 0.042469 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.475672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3639899596 9.9046706401 2 0.4206357934 11.4460821872 3 0.4734257685 12.8825704823 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.409586167160128 @@ 1 2 -108.352940333371635 @@ 1 3 -108.300150358264347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1749 % Double Excitation Contribution (+/-): 0.1646 % / 0.6605 % ||T1||/||T2|| : 10.9636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.887421 | | 1 1 | 2 5 | 222 | | 0.408407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028418 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018906 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9076 % Double Excitation Contribution (+/-): 0.1754 % / 0.9170 % ||T1||/||T2|| : 9.5153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.409628 | | 1 1 | 2 5 | 222 | | 0.874236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053157 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.031298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3050 % Double Excitation Contribution (+/-): 0.5251 % / 1.1699 % ||T1||/||T2|| : 7.6155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.949913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.026080 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.035588 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.038736 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.027905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026039 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= 0.473426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363987 9.904604 2 0.420633 11.445995 3 0.473419 12.882379 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.300157407872518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1749 % Double Excitation Contribution (+/-): 0.1646 % / 0.6605 % ||T1||/||T2|| : 10.9635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.887425 | | 1 1 | 2 5 | 222 | | 0.408399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028419 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018907 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9076 % Double Excitation Contribution (+/-): 0.1754 % / 0.9170 % ||T1||/||T2|| : 9.5154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.409623 | | 1 1 | 2 5 | 222 | | 0.874238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053157 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.031298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3050 % Double Excitation Contribution (+/-): 0.5251 % / 1.1699 % ||T1||/||T2|| : 7.6155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.949912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.026080 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.035588 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.038736 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.027905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026039 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= 0.420633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363974 9.904240 2 0.420617 11.445573 Converged root to diff. 0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.352959043224899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1773 % Double Excitation Contribution (+/-): 0.1640 % / 0.6587 % ||T1||/||T2|| : 10.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.887389 | | 1 1 | 2 5 | 222 | | 0.408512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028346 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018885 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9113 % Double Excitation Contribution (+/-): 0.1746 % / 0.9141 % ||T1||/||T2|| : 9.5316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.409873 | | 1 1 | 2 5 | 222 | | 0.874151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053040 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.031272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020868 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363962 9.903918 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.409613810491038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1800 % Double Excitation Contribution (+/-): 0.1633 % / 0.6567 % ||T1||/||T2|| : 10.9980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.887421 | | 1 1 | 2 5 | 222 | | 0.408488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028268 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018863 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018110 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.588145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3811950153 10.3728440205 2 0.5144608385 13.9991915378 3 0.5867113565 15.9652281432 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.392381111480574 @@ 2 2 -108.259115288277272 @@ 2 3 -108.186864770249244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7109 % Double Excitation Contribution : 5.2891 % ||T1||/||T2|| : 4.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.963256 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096610 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114808 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057726 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8257 % Double Excitation Contribution : 6.1743 % ||T1||/||T2|| : 3.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.942591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 | | 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.050798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6536 % Double Excitation Contribution : 4.3464 % ||T1||/||T2|| : 4.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.950885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.043302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041696 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= 0.586711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381194 10.372828 2 0.514460 13.999155 3 0.586711 15.965225 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.186864868414503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7109 % Double Excitation Contribution : 5.2891 % ||T1||/||T2|| : 4.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.963257 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096610 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114808 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057726 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8257 % Double Excitation Contribution : 6.1743 % ||T1||/||T2|| : 3.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.942592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 | | 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.050798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6536 % Double Excitation Contribution : 4.3464 % ||T1||/||T2|| : 4.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.950885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.043302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041696 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= 0.514460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381186 10.372590 2 0.514502 14.000325 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.259073642780464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7369 % Double Excitation Contribution : 5.2631 % ||T1||/||T2|| : 4.2427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.963406 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096282 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114489 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057634 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194666 Printed all double excitations greater than 0.045883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8770 % Double Excitation Contribution : 6.1230 % ||T1||/||T2|| : 3.9156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.942877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.082696 | | 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058063 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.082772 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064574 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.050646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.193780 Printed all double excitations greater than 0.049490 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381174 10.372277 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.392401942907810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7801 % Double Excitation Contribution : 5.2199 % ||T1||/||T2|| : 4.2611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.963638 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.095742 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.113961 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057480 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045694 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.537049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3598904832 9.7931182107 2 0.5106130445 13.8944877360 3 0.5362054018 14.5908912047 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.413685643632022 @@ 2 2 -108.262963082310932 @@ 2 3 -108.237370724958666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9765 % Double Excitation Contribution (+/-): 0.1427 % / 0.8808 % ||T1||/||T2|| : 9.8336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.958460 | | 2 1 | 3 5 | 127 | | 0.222865 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031796 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044822 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021262 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9266 % Double Excitation Contribution (+/-): 0.5417 % / 1.5317 % ||T1||/||T2|| : 6.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.951013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8974 % Double Excitation Contribution (+/-): 0.1786 % / 0.9239 % ||T1||/||T2|| : 9.4709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.893265 | | 2 1 | 3 5 | 127 | | -0.332019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 | | 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021000 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= 0.536205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359889 9.793087 2 0.510610 13.894404 3 0.536205 14.590871 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.237371474324050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9765 % Double Excitation Contribution (+/-): 0.1427 % / 0.8808 % ||T1||/||T2|| : 9.8336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.958460 | | 2 1 | 3 5 | 127 | | 0.222864 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031796 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044822 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021262 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9266 % Double Excitation Contribution (+/-): 0.5417 % / 1.5317 % ||T1||/||T2|| : 6.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.951014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8975 % Double Excitation Contribution (+/-): 0.1786 % / 0.9239 % ||T1||/||T2|| : 9.4710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.893266 | | 2 1 | 3 5 | 127 | | -0.332020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 | | 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021000 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= 0.510610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359881 9.792865 2 0.510621 13.894704 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.262955147533901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9782 % Double Excitation Contribution (+/-): 0.1424 % / 0.8794 % ||T1||/||T2|| : 9.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.958477 | | 2 1 | 3 5 | 127 | | 0.222840 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031758 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044778 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021250 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9329 % Double Excitation Contribution (+/-): 0.5400 % / 1.5271 % ||T1||/||T2|| : 6.8831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.951055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039094 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.029936 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041809 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032488 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028755 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359830 9.791462 Converged root to diff. 0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.413746519079410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9885 % Double Excitation Contribution (+/-): 0.1406 % / 0.8709 % ||T1||/||T2|| : 9.8926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.958544 | | 2 1 | 3 5 | 127 | | 0.222763 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031543 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044517 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021180 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020115 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.588145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3811950153 10.3728440205 2 0.5144608385 13.9991915378 3 0.5867113565 15.9652281432 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.392381111480674 @@ 3 2 -108.259115288277258 @@ 3 3 -108.186864770248164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7109 % Double Excitation Contribution : 5.2891 % ||T1||/||T2|| : 4.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.963256 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096610 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114808 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057726 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8257 % Double Excitation Contribution : 6.1743 % ||T1||/||T2|| : 3.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.942591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 | | 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.050798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6536 % Double Excitation Contribution : 4.3464 % ||T1||/||T2|| : 4.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.950885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.043302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041696 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= 0.586711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381194 10.372828 2 0.514460 13.999155 3 0.586711 15.965225 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.186864868413466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7109 % Double Excitation Contribution : 5.2891 % ||T1||/||T2|| : 4.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.963257 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096610 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114808 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057726 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8257 % Double Excitation Contribution : 6.1743 % ||T1||/||T2|| : 3.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.942592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 | | 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.050798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6536 % Double Excitation Contribution : 4.3464 % ||T1||/||T2|| : 4.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.950885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.043302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041696 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= 0.514460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381186 10.372590 2 0.514502 14.000325 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.259073642780450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7369 % Double Excitation Contribution : 5.2631 % ||T1||/||T2|| : 4.2427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.963406 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096282 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114489 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057634 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194666 Printed all double excitations greater than 0.045883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8770 % Double Excitation Contribution : 6.1230 % ||T1||/||T2|| : 3.9156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.942877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.082696 | | 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058063 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.082772 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064574 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.050646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.193780 Printed all double excitations greater than 0.049490 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381174 10.372277 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.392401942907910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7801 % Double Excitation Contribution : 5.2199 % ||T1||/||T2|| : 4.2611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.963638 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.095742 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.113961 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057480 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045694 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.537049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3598904832 9.7931182107 2 0.5106130445 13.8944877360 3 0.5362054018 14.5908912047 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.413685643632135 @@ 3 2 -108.262963082310876 @@ 3 3 -108.237370724957628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9765 % Double Excitation Contribution (+/-): 0.1427 % / 0.8808 % ||T1||/||T2|| : 9.8336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.958460 | | 3 1 | 3 5 | 127 | | 0.222865 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031796 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044822 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021262 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9266 % Double Excitation Contribution (+/-): 0.5417 % / 1.5317 % ||T1||/||T2|| : 6.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.951013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8974 % Double Excitation Contribution (+/-): 0.1786 % / 0.9239 % ||T1||/||T2|| : 9.4709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.893265 | | 3 1 | 3 5 | 127 | | -0.332019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 | | 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021000 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= 0.536205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359889 9.793087 2 0.510610 13.894404 3 0.536205 14.590871 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.237371474323027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9765 % Double Excitation Contribution (+/-): 0.1427 % / 0.8808 % ||T1||/||T2|| : 9.8336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.958460 | | 3 1 | 3 5 | 127 | | 0.222864 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031796 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044822 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021262 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9266 % Double Excitation Contribution (+/-): 0.5417 % / 1.5317 % ||T1||/||T2|| : 6.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.951014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8975 % Double Excitation Contribution (+/-): 0.1786 % / 0.9239 % ||T1||/||T2|| : 9.4710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.893266 | | 3 1 | 3 5 | 127 | | -0.332020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 | | 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021000 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= 0.510610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359881 9.792865 2 0.510621 13.894704 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.262955147533830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9782 % Double Excitation Contribution (+/-): 0.1424 % / 0.8794 % ||T1||/||T2|| : 9.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.958477 | | 3 1 | 3 5 | 127 | | 0.222840 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031758 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044778 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021250 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9329 % Double Excitation Contribution (+/-): 0.5400 % / 1.5271 % ||T1||/||T2|| : 6.8831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.951055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039094 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.029936 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041809 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032488 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028755 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359830 9.791462 Converged root to diff. 0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.413746519079524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9885 % Double Excitation Contribution (+/-): 0.1406 % / 0.8709 % ||T1||/||T2|| : 9.8926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.958544 | | 3 1 | 3 5 | 127 | | 0.222763 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031543 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044517 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021180 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020115 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.014549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6827674959 18.5790486559 2 0.8159588456 22.2033696460 3 0.9532887776 25.9403071912 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.090808630930795 @@ 4 2 -107.957617281232046 @@ 4 3 -107.820287349157056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9038 % Double Excitation Contribution : 6.0962 % ||T1||/||T2|| : 3.9247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.963463 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.076337 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.058098 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.058098 | | 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049687 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.082461 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086768 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060893 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193808 Printed all double excitations greater than 0.049381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9609 % Double Excitation Contribution : 8.0391 % ||T1||/||T2|| : 3.3822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.947296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.069410 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.069410 | | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.079017 | | 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.063051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191792 Printed all double excitations greater than 0.056707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6674 % Double Excitation Contribution : 91.3326 % ||T1||/||T2|| : 0.3081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.182678 | | 3 2 | 1 1 | 81 | | -0.182678 | | 4 1 | 1 4 | 49 | | -0.090866 | | 4 1 | 1 5 | 65 | | -0.083519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.293926 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.293926 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.703850 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.251405 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.251405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.058881 Printed all double excitations greater than 0.191136 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= 0.953289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682784 18.579504 2 0.816034 22.205403 3 0.955459 25.999350 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= 0.955459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682784 18.579500 2 0.816034 22.205412 3 0.955385 25.997340 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.818191439315370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9368 % Double Excitation Contribution : 6.0632 % ||T1||/||T2|| : 3.9361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.963637 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.075744 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.057875 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.057875 | | 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049616 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.082266 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086596 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060838 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193842 Printed all double excitations greater than 0.049247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0698 % Double Excitation Contribution : 7.9302 % ||T1||/||T2|| : 3.4074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.947854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.067856 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.067856 | | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.078533 | | 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.062585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191906 Printed all double excitations greater than 0.056321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1630 % Double Excitation Contribution : 90.8370 % ||T1||/||T2|| : 0.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.189675 | | 3 2 | 1 1 | 81 | | -0.189675 | | 4 1 | 1 4 | 49 | | -0.088447 | | 4 1 | 1 5 | 65 | | -0.083076 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.287738 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.287738 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.703674 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.253541 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.253541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.060541 Printed all double excitations greater than 0.190617 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= 0.816034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682822 18.580525 2 0.816179 22.209373 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= 0.816179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682822 18.580525 2 0.816179 22.209374 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.957396627127920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0056 % Double Excitation Contribution : 5.9944 % ||T1||/||T2|| : 3.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.964002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.074513 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.057398 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.057398 | | 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049466 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.081860 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086245 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060724 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.193913 Printed all double excitations greater than 0.048967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2859 % Double Excitation Contribution : 7.7141 % ||T1||/||T2|| : 3.4588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.948965 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.064826 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.064826 | | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.077525 | | 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.061668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192131 Printed all double excitations greater than 0.055548 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.682822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682857 18.581493 Converged root to diff. -0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.090718787685645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0646 % Double Excitation Contribution : 5.9354 % ||T1||/||T2|| : 3.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.964312 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.073470 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056976 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056976 | | 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049321 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.081502 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.085945 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060620 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048725 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.017522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6709511025 18.2575082369 2 0.8150001571 22.1772824064 3 0.9803593733 26.6769355717 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.102625024264626 @@ 4 2 -107.958575969675564 @@ 4 3 -107.793216753453578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8835 % Double Excitation Contribution (+/-): 0.1454 % / 0.9711 % ||T1||/||T2|| : 9.4111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035782 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.043325 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023496 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3461 % Double Excitation Contribution (+/-): 0.5149 % / 2.1390 % ||T1||/||T2|| : 6.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.974876 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.040745 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.040745 | | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.039554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197328 Printed all double excitations greater than 0.032581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2114 % Double Excitation Contribution (+/-): 4.0990 % / 89.6896 % ||T1||/||T2|| : 0.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.061546 | | 3 2 | 1 1 | 81 | | 0.061546 | | 4 1 | 1 4 | 49 | | 0.219939 | | 4 1 | 2 4 | 50 | | 0.061728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.576429 | | 3 2 1 1 | 1 3 5 4 | 125 96 | (-) 21595 | -0.220249 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.576429 | | 3 2 1 1 | 3 1 4 5 | 96 125 | (-) 28120 | 0.220249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9063 Printed all single excitations greater than 0.049845 Printed all double excitations greater than 0.193689 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= 0.980359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670941 18.257223 2 0.815052 22.178685 3 0.982835 26.744305 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= 0.982835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670944 18.257311 2 0.815059 22.178878 3 0.982674 26.739927 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= 0.982674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670944 18.257305 2 0.815058 22.178866 3 0.982685 26.740210 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.790891453184457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8863 % Double Excitation Contribution (+/-): 0.1449 % / 0.9688 % ||T1||/||T2|| : 9.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988171 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035725 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.043270 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023479 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3698 % Double Excitation Contribution (+/-): 0.5124 % / 2.1178 % ||T1||/||T2|| : 6.0844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.974998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.040099 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.040099 | | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.039373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1936 % Double Excitation Contribution (+/-): 4.1535 % / 89.6529 % ||T1||/||T2|| : 0.2570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.065944 | | 3 2 | 1 1 | 81 | | 0.065944 | | 4 1 | 1 4 | 49 | | 0.216824 | | 4 1 | 2 4 | 50 | | 0.061516 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.575311 | | 3 2 1 1 | 1 3 5 4 | 125 96 | (-) 21595 | -0.221308 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.575311 | | 3 2 1 1 | 3 1 4 5 | 96 125 | (-) 28120 | 0.221308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9052 Printed all single excitations greater than 0.049774 Printed all double excitations greater than 0.193707 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= 0.815058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670902 18.256173 2 0.815253 22.184166 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= 0.815253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670902 18.256179 2 0.815254 22.184183 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.958322376474896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8998 % Double Excitation Contribution (+/-): 0.1428 % / 0.9574 % ||T1||/||T2|| : 9.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988246 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035424 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.042972 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023385 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4648 % Double Excitation Contribution (+/-): 0.5023 % / 2.0329 % ||T1||/||T2|| : 6.2003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.975485 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.037492 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.037492 | | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.038676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031845 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670876 18.255472 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.102699855925266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9099 % Double Excitation Contribution (+/-): 0.1412 % / 0.9489 % ||T1||/||T2|| : 9.5253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035205 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.042757 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023316 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020882 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.3264696244 Total MP2 energy: -108.7534562326 Total CC2 energy: -108.7549231552 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3926077 | 10.68340 | 86167.419 | 97.12 | | ^1A1 | 2 | 0.4528271 | 12.32205 | 99384.055 | 97.24 | | ^1A1 | 3 | 0.4974729 | 13.53693 | 109182.689 | 95.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3635703 | 9.89325 | 79794.461 | 99.43 | | ^3A1 | 2 | 0.4207964 | 11.45045 | 92354.131 | 99.27 | | ^3A1 | 3 | 0.4695723 | 12.77771 | 103059.211 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3835248 | 10.43624 | 84173.969 | 96.59 | | ^1B1 | 2 | 0.5091037 | 13.85342 | 111735.336 | 95.32 | | ^1B1 | 3 | 0.5891735 | 16.03223 | 129308.634 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3610804 | 9.82550 | 79247.980 | 99.36 | | ^3B1 | 2 | 0.5060049 | 13.76909 | 111055.230 | 98.40 | | ^3B1 | 3 | 0.5377702 | 14.63347 | 118026.916 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3835248 | 10.43624 | 84173.969 | 96.59 | | ^1B2 | 2 | 0.5091037 | 13.85342 | 111735.336 | 95.32 | | ^1B2 | 3 | 0.5891735 | 16.03223 | 129308.634 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3610804 | 9.82550 | 79247.980 | 99.36 | | ^3B2 | 2 | 0.5060049 | 13.76909 | 111055.230 | 98.40 | | ^3B2 | 3 | 0.5377702 | 14.63347 | 118026.916 | 99.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6890412 | 18.74976 | 151227.059 | 96.88 | | ^1A2 | 2 | 0.8173029 | 22.23994 | 179377.252 | 95.66 | | ^1A2 | 3 | 1.0183427 | 27.71051 | 223500.385 | 95.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6747254 | 18.36021 | 148085.113 | 99.40 | | ^3A2 | 2 | 0.8166906 | 22.22328 | 179242.875 | 98.50 | | ^3A2 | 3 | 1.0137633 | 27.58590 | 222495.331 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.3623155044 2 ^1A1 -108.3020960793 3 ^1A1 -108.2574502166 1 ^3A1 -108.3913528364 2 ^3A1 -108.3341267688 3 ^3A1 -108.2853508327 1 ^1B1 -108.3713983316 2 ^1B1 -108.2458194985 3 ^1B1 -108.1657496634 1 ^3B1 -108.3938427863 2 ^3B1 -108.2489182897 3 ^3B1 -108.2171529530 1 ^1B2 -108.3713983316 2 ^1B2 -108.2458194985 3 ^1B2 -108.1657496634 1 ^3B2 -108.3938427863 2 ^3B2 -108.2489182897 3 ^3B2 -108.2171529530 1 ^1A2 -108.0658819674 2 ^1A2 -107.9376202515 3 ^1A2 -107.7365804645 1 ^3A2 -108.0801977305 2 ^3A2 -107.9382325194 3 ^3A2 -107.7411598239 Total SCF energy: -108.3264696244 Total RSTAR energy: -108.7549231552 Total CCSD energy: -108.7643607010 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3927084 | 10.68614 | 86189.537 | 96.38 | | ^1A1 | 2 | 0.4514256 | 12.28391 | 99076.458 | 96.28 | | ^1A1 | 3 | 0.5079444 | 13.82187 | 111480.900 | 95.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3637977 | 9.89944 | 79844.355 | 99.33 | | ^3A1 | 2 | 0.4206982 | 11.44778 | 92332.587 | 99.12 | | ^3A1 | 3 | 0.4756719 | 12.94369 | 104397.917 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3822502 | 10.40156 | 83894.230 | 95.68 | | ^1B1 | 2 | 0.5186224 | 14.11243 | 113824.462 | 95.59 | | ^1B1 | 3 | 0.5881451 | 16.00424 | 129082.918 | 96.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3597803 | 9.79012 | 78962.655 | 99.17 | | ^3B1 | 2 | 0.5141693 | 13.99126 | 112847.106 | 98.54 | | ^3B1 | 3 | 0.5370485 | 14.61383 | 117868.530 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3822502 | 10.40156 | 83894.230 | 95.68 | | ^1B2 | 2 | 0.5186224 | 14.11243 | 113824.462 | 95.59 | | ^1B2 | 3 | 0.5881451 | 16.00424 | 129082.918 | 96.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3597803 | 9.79012 | 78962.655 | 99.17 | | ^3B2 | 2 | 0.5141693 | 13.99126 | 112847.106 | 98.54 | | ^3B2 | 3 | 0.5370485 | 14.61383 | 117868.530 | 99.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6846444 | 18.63012 | 150262.082 | 95.31 | | ^1A2 | 2 | 0.8208295 | 22.33591 | 180151.261 | 95.05 | | ^1A2 | 3 | 1.0145487 | 27.60727 | 222667.690 | 76.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6711888 | 18.26398 | 147308.922 | 99.11 | | ^3A2 | 2 | 0.8198044 | 22.30801 | 179926.277 | 98.39 | | ^3A2 | 3 | 1.0175218 | 27.68818 | 223320.213 | 97.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.3716522719 2 ^1A1 -108.3129351383 3 ^1A1 -108.2564163420 1 ^3A1 -108.4005630469 2 ^3A1 -108.3436624765 3 ^3A1 -108.2886887857 1 ^1B1 -108.3821104610 2 ^1B1 -108.2457382852 3 ^1B1 -108.1762156449 1 ^3B1 -108.4045803702 2 ^3B1 -108.2501914492 3 ^3B1 -108.2273121574 1 ^1B2 -108.3821104610 2 ^1B2 -108.2457382852 3 ^1B2 -108.1762156449 1 ^3B2 -108.4045803702 2 ^3B2 -108.2501914492 3 ^3B2 -108.2273121574 1 ^1A2 -108.0797162737 2 ^1A2 -107.9435311517 3 ^1A2 -107.7498120443 1 ^3A2 -108.0931718610 2 ^3A2 -107.9445562554 3 ^3A2 -107.7468389328 Total SCF energy: -108.3264696244 Total RSTAR energy: -108.7643607010 Total CC3 energy: -108.7735761268 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3913358 | 10.64879 | 85888.283 | 95.49 | | ^1A1 | 2 | 0.4497729 | 12.23894 | 98713.743 | 95.59 | | ^1A1 | 3 | 0.5031596 | 13.69167 | 110430.760 | 94.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3639623 | 9.90392 | 79880.494 | 99.18 | | ^3A1 | 2 | 0.4206171 | 11.44557 | 92314.779 | 98.91 | | ^3A1 | 3 | 0.4734187 | 12.88238 | 103903.398 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3811742 | 10.37228 | 83658.063 | 94.78 | | ^1B1 | 2 | 0.5145025 | 14.00032 | 112920.242 | 93.88 | | ^1B1 | 3 | 0.5867113 | 15.96523 | 128768.236 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3598296 | 9.79146 | 78973.470 | 98.99 | | ^3B1 | 2 | 0.5106210 | 13.89470 | 112068.350 | 97.93 | | ^3B1 | 3 | 0.5362047 | 14.59087 | 117683.317 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3811742 | 10.37228 | 83658.063 | 94.78 | | ^1B2 | 2 | 0.5145025 | 14.00032 | 112920.242 | 93.88 | | ^1B2 | 3 | 0.5867113 | 15.96523 | 128768.236 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3598296 | 9.79146 | 78973.470 | 98.99 | | ^3B2 | 2 | 0.5106210 | 13.89470 | 112068.350 | 97.93 | | ^3B2 | 3 | 0.5362047 | 14.59087 | 117683.317 | 98.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6828573 | 18.58149 | 149869.861 | 94.06 | | ^1A2 | 2 | 0.8161795 | 22.20937 | 179130.693 | 92.29 | | ^1A2 | 3 | 0.9553847 | 25.99734 | 209682.700 | 9.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6708763 | 18.25547 | 147240.321 | 98.91 | | ^3A2 | 2 | 0.8152538 | 22.18418 | 178927.515 | 97.46 | | ^3A2 | 3 | 0.9826847 | 26.74021 | 215674.354 | 6.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.3822403110 2 ^1A1 -108.3238032165 3 ^1A1 -108.2704165590 1 ^3A1 -108.4096138105 2 ^3A1 -108.3529590432 3 ^3A1 -108.3001574079 1 ^1B1 -108.3924019429 2 ^1B1 -108.2590736428 3 ^1B1 -108.1868648684 1 ^3B1 -108.4137465191 2 ^3B1 -108.2629551475 3 ^3B1 -108.2373714743 1 ^1B2 -108.3924019429 2 ^1B2 -108.2590736428 3 ^1B2 -108.1868648684 1 ^3B2 -108.4137465191 2 ^3B2 -108.2629551475 3 ^3B2 -108.2373714743 1 ^1A2 -108.0907187877 2 ^1A2 -107.9573966271 3 ^1A2 -107.8181914393 1 ^3A2 -108.1026998559 2 ^3A2 -107.9583223765 3 ^3A2 -107.7908914532 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 68602.286 17238.703 Date and time (Linux) : Wed Jan 22 18:40:16 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 hours 3 minutes 30 seconds Total wall time used in DALTON: 4 hours 47 minutes 21 seconds Date and time (Linux) : Wed Jan 22 18:40:16 2020 Host name : nazare053.cluster