************************************************************************ *************** 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 15:19:14 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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 0.85729855 Isotope 1 6 : 0.00000000 0.00000000 -1.14270145 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1427014513 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.679736 0.000000 1.000000 0.000000 IC 7.679736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65806.82 MHz ( 2.195079 cm-1) @ Nuclear repulsion energy : 24.000000000000 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 0.00217968 0.00554020 0.01848011 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.28 seconds Total CPU time used in HERMIT: 4.60 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 -20.687481 -11.353976 -1.608898 -0.793453 -0.442615 -0.118477 Huckel EWMO eigenvalues for symmetry : 2 -0.731716 -0.291384 Huckel EWMO eigenvalues for symmetry : 3 -0.731716 -0.291384 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 15:19:16 2020 Host name : nazare034.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.18 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -112.441971468 2.94D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.004973 @ MULPOP C 0.20; O -0.20; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.767740635 6.41D-01 -3.26D-01 5 1 1 0 Virial theorem: -V/T = 1.992022 @ MULPOP C 0.17; O -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.783509419 1.30D-01 -1.58D-02 5 1 1 0 Virial theorem: -V/T = 1.997877 @ MULPOP C 0.11; O -0.11; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.784885075 5.53D-02 -1.38D-03 5 1 1 0 Virial theorem: -V/T = 1.996948 @ MULPOP C 0.10; O -0.10; ----------------------------------------------------------------------------- @ 5 -112.785026183 1.91D-02 -1.41D-04 5 1 1 0 Virial theorem: -V/T = 1.997565 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 6 -112.785046906 2.74D-03 -2.07D-05 5 1 1 0 Virial theorem: -V/T = 1.997430 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 7 -112.785047439 2.82D-04 -5.32D-07 5 1 1 0 Virial theorem: -V/T = 1.997443 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 8 -112.785047446 7.10D-05 -6.97D-09 5 1 1 0 Virial theorem: -V/T = 1.997444 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 9 -112.785047446 9.41D-06 -4.04D-10 5 1 1 0 Virial theorem: -V/T = 1.997444 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 10 -112.785047446 1.43D-06 -1.16D-11 5 1 1 0 Virial theorem: -V/T = 1.997444 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 11 -112.785047446 3.27D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.785047446070 3.27D-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 -20.66114468 -11.32784334 -1.57090598 -0.81064966 -0.54553582 0.19670679 0.22795704 0.40786259 0.56447370 0.68485045 0.73686951 0.84193189 1.16078912 1.24808744 1.31242125 1.70474457 1.73584015 1.89748976 2.10136814 2.16967833 2.17682778 2.54054520 3.35823199 3.62457654 3.79930305 2 B1 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057 0.98396044 1.59867341 1.87354421 1.91783821 2.13710936 2.30728580 2.91547751 3.44795263 3.97282480 4.08519481 4.69022238 5.11960128 5.31595706 6.20312163 6.26917166 6.45641909 3 B2 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057 0.98396044 1.59867341 1.87354421 1.91783821 2.13710936 2.30728580 2.91547751 3.44795263 3.97282480 4.08519481 4.69022238 5.11960128 5.31595706 6.20312163 6.26917166 6.45641909 4 A2 0.56447370 1.31242125 1.73584015 2.16967833 3.79930305 3.93993973 4.21102947 5.06377650 6.09508605 6.46073396 7.44435968 9.26832876 10.74598806 11.84541775 12.22041165 21.78714644 E(LUMO) : 0.14628747 au (symmetry 3) - E(HOMO) : -0.54553582 au (symmetry 1) ------------------------------------------ gap : 0.69182329 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.565 0.943 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.785047446070 @ Nuclear repulsion: 24.000000000000 @ Electronic energy: -136.785047446070 @ Final gradient norm: 0.000000327297 Date and time (Linux) : Wed Jan 22 15:19:17 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0001 1.0026 -0.0160 -0.0057 -0.0007 0.0083 0.0062 2 C :s 0.0003 0.0142 0.4746 0.5062 0.6131 -0.1432 -0.2765 3 C :s -0.0002 0.0017 0.0035 0.0109 -0.0305 -0.9569 -1.2403 4 C :s -0.0026 -0.0115 -0.1431 -0.0485 0.1279 1.6923 -2.3181 5 C :s -0.0001 -0.0060 -0.1150 -0.1435 0.2362 5.9056 2.9077 6 C :pz 0.0004 0.0153 0.3999 0.2511 -0.7185 0.1271 0.1802 7 C :pz -0.0009 -0.0077 -0.0185 -0.0045 0.0006 -0.1408 -0.0239 8 C :pz 0.0005 -0.0084 -0.1432 -0.0704 0.1707 2.0330 -1.6375 9 C :pz -0.0001 -0.0038 -0.0941 -0.0815 0.1104 1.7216 -2.1269 10 C :dxx -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305 11 C :dyy -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305 12 C :dzz 0.0002 -0.0008 0.0137 0.0092 -0.0052 0.0225 0.0124 13 C :dxx 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995 14 C :dyy 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995 15 C :dzz -0.0010 0.0017 -0.0043 0.0004 -0.0100 -0.1632 -0.3728 16 C :dxx 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387 17 C :dyy 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387 18 C :dzz 0.0001 0.0003 0.0052 0.0085 -0.0027 -0.1620 -1.4740 21 C :fzzz 0.0000 0.0002 0.0030 0.0018 -0.0012 -0.0012 -0.0183 22 C :fxxz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456 23 C :fyyz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456 24 C :fzzz -0.0002 0.0001 0.0032 0.0017 -0.0060 -0.0577 -0.0363 25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104 26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0013 0.0032 0.0208 27 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195 28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104 29 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195 30 C :g500 0.0001 -0.0002 0.0023 0.0015 -0.0004 0.0111 -0.0007 31 O :s 1.0020 -0.0004 -0.0103 0.0014 -0.0008 -0.0354 0.0181 32 O :s 0.0090 0.0023 0.8138 -0.4500 -0.0989 -0.3403 0.1772 33 O :s 0.0003 -0.0003 0.0094 -0.0002 0.0004 0.4519 -0.2866 34 O :s -0.0019 0.0007 -0.0590 -0.0664 0.0171 -0.0327 0.3263 35 O :s -0.0041 0.0003 -0.1162 -0.1123 -0.0786 -6.5039 6.1266 36 O :pz -0.0088 -0.0019 -0.2798 -0.7878 0.3256 -0.0779 -0.0224 37 O :pz 0.0059 0.0010 0.0077 -0.0003 0.0002 -0.0862 0.1979 38 O :pz -0.0009 -0.0057 0.0425 0.1036 -0.0338 0.7260 -1.4568 39 O :pz 0.0022 0.0001 0.0568 0.0668 0.0104 1.1072 -1.4466 40 O :dxx -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083 41 O :dyy -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083 43 O :dxx 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171 44 O :dyy 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171 45 O :dzz 0.0016 0.0004 0.0100 0.0136 -0.0078 0.0478 -0.0316 46 O :dxx 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617 47 O :dyy 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617 48 O :dzz 0.0009 0.0010 0.0138 -0.0003 -0.0006 0.2715 -0.0858 52 O :fxxz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096 53 O :fyyz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096 54 O :fzzz 0.0003 0.0003 -0.0020 -0.0063 0.0033 -0.0268 0.0841 56 O :g500 -0.0003 -0.0000 0.0010 -0.0004 -0.0001 0.0111 -0.0079 Orbital 8 9 10 11 12 13 14 1 C :s 0.0036 -0.0000 0.0109 0.0017 -0.0487 -0.0216 -0.0152 2 C :s 0.0921 -0.0000 -0.0006 0.1006 -0.8219 -0.2565 -0.4320 3 C :s 0.4656 -0.0000 -1.3805 0.0776 3.7870 0.7481 1.5820 4 C :s 7.1536 0.0000 1.8611 3.2950 1.0209 -14.6181 3.7808 5 C :s -0.6920 0.0000 4.7961 3.5056 -5.5755 -1.8983 -0.9185 6 C :pz 0.0533 0.0000 -0.2310 0.1196 0.3856 0.0626 -1.2718 7 C :pz -1.1069 -0.0000 0.6543 -0.7782 -0.4768 4.4176 -2.1145 8 C :pz 10.1236 -0.0000 -1.6078 4.5733 5.2846 -27.8994 13.2453 9 C :pz -0.1418 -0.0000 2.2748 1.6828 1.1793 -1.4430 -0.2776 10 C :dxx 0.0055 -0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313 11 C :dyy 0.0055 0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313 12 C :dzz -0.0165 0.0000 0.0862 0.0090 -0.0412 -0.0160 -0.0634 13 C :dxx -0.0556 1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088 14 C :dyy -0.0556 -1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088 15 C :dzz 0.6060 -0.0000 -0.4544 0.1026 1.0465 -0.3727 1.0504 16 C :dxx 0.5485 -0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068 17 C :dyy 0.5485 0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068 18 C :dzz 1.8128 -0.0000 0.5551 0.2138 3.4181 -4.4939 0.9156 19 C :fxxz -0.0298 0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542 20 C :fyyz -0.0298 -0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542 21 C :fzzz 0.0021 -0.0000 0.0235 -0.0113 0.0341 0.0045 -0.0246 22 C :fxxz -0.7067 -0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500 23 C :fyyz -0.7067 0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500 24 C :fzzz -0.5432 -0.0000 0.4323 -0.3896 -0.1290 1.6136 -1.1853 25 C :g500 0.0038 -0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201 26 C :g500 0.0077 -0.0000 -0.0326 0.0080 -0.0366 0.0118 0.0401 27 C :g500 -0.0192 -0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180 28 C :g500 0.0038 0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201 29 C :g500 -0.0192 0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180 30 C :g500 -0.0089 0.0000 0.0457 -0.0019 -0.0041 -0.0526 -0.0498 31 O :s 0.0238 -0.0000 -0.0274 -0.1339 -0.0056 -0.0160 -0.0000 32 O :s 0.0174 -0.0000 0.1967 -0.2176 0.0415 -0.0267 0.3015 33 O :s 0.0713 -0.0000 0.3796 1.7543 0.2408 -0.0961 0.5337 34 O :s -1.8020 0.0000 -0.7408 2.6804 -0.7850 3.9394 0.0283 35 O :s -8.3285 -0.0000 -5.5610 -18.0200 -9.4945 21.1685 -8.8188 36 O :pz -0.2297 -0.0000 -0.1650 0.1347 -0.0675 -0.6323 -0.3564 37 O :pz -0.1622 0.0000 -0.3909 0.0211 -0.4490 1.1577 0.2697 38 O :pz 2.0636 -0.0000 2.3066 0.1679 3.1781 -8.4060 -0.4100 39 O :pz 4.6058 0.0000 -0.6671 3.4708 2.3822 -4.7748 3.8387 40 O :dxx -0.0032 -0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181 41 O :dyy -0.0032 0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181 42 O :dzz -0.0224 0.0000 0.0076 0.0516 -0.0111 0.0307 -0.0229 43 O :dxx -0.0112 0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344 44 O :dyy -0.0112 -0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344 45 O :dzz 0.0606 0.0000 0.0192 0.1614 0.0167 0.0395 0.0920 46 O :dxx -0.0104 -0.0166 0.2891 1.7830 0.2382 0.0713 0.6051 47 O :dyy -0.0104 0.0166 0.2891 1.7830 0.2382 0.0713 0.6051 48 O :dzz -0.6168 0.0000 0.3393 1.5679 -0.0622 0.4450 -0.5474 49 O :fxxz -0.0002 0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113 50 O :fyyz -0.0002 -0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113 51 O :fzzz 0.0001 0.0000 -0.0043 -0.0034 -0.0071 0.0119 0.0050 52 O :fxxz -0.0906 -0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917 53 O :fyyz -0.0906 0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917 54 O :fzzz -0.0155 0.0000 -0.1987 0.0189 -0.2112 0.5649 0.2339 55 O :g500 0.0023 -0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077 56 O :g500 0.0046 0.0000 0.0096 0.0395 0.0090 -0.0111 0.0154 57 O :g500 -0.0100 -0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007 58 O :g500 0.0023 0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077 59 O :g500 -0.0100 0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007 60 O :g500 -0.0163 0.0000 0.0008 0.0155 -0.0118 0.0228 -0.0123 Orbital 15 10 C :dxx -0.0828 11 C :dyy 0.0828 13 C :dxx 0.4877 14 C :dyy -0.4877 16 C :dxx -0.3502 17 C :dyy 0.3502 22 C :fxxz 0.0392 23 C :fyyz -0.0392 25 C :g500 -0.0416 27 C :g500 -0.0516 28 C :g500 0.0416 29 C :g500 0.0516 40 O :dxx 0.0381 41 O :dyy -0.0381 43 O :dxx -0.1117 44 O :dyy 0.1117 46 O :dxx 0.5609 47 O :dyy -0.5609 52 O :fxxz -0.0116 53 O :fyyz 0.0116 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754 2 C :px 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563 3 C :px 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537 4 C :px 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224 5 C :dxz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437 6 C :dxz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412 7 C :dxz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337 8 C :fxxx 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151 9 C :fxyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151 10 C :fxzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626 11 C :fxxx -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067 12 C :fxyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067 13 C :fxzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665 14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300 15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300 16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049 17 O :px -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592 18 O :px 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578 19 O :px -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761 20 O :px 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508 21 O :dxz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735 22 O :dxz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660 23 O :dxz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871 24 O :fxxx -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150 25 O :fxyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150 26 O :fxzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039 27 O :fxxx 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129 28 O :fxyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129 29 O :fxzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994 30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148 31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148 32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402 Orbital 8 9 10 11 1 C :px -0.0000 0.1582 -0.0511 0.9881 2 C :px 0.0000 0.0078 0.0394 -2.6239 3 C :px -0.0000 0.0185 0.0177 11.8767 4 C :px 0.0000 0.0435 0.4920 -1.2356 5 C :dxz 0.0000 -0.7325 0.4413 0.1604 6 C :dxz -0.0000 4.5334 -2.5570 -0.9937 7 C :dxz 0.0000 -1.1985 0.8373 0.2090 8 C :fxxx -0.0234 -0.0096 0.0091 -0.0948 9 C :fxyy 0.0702 -0.0096 0.0091 -0.0948 10 C :fxzz 0.0000 -0.0025 -0.0409 -0.1141 11 C :fxxx 0.2136 -0.0575 -0.1822 -1.7231 12 C :fxyy -0.6407 -0.0575 -0.1822 -1.7231 13 C :fxzz 0.0000 -0.2303 0.7193 -1.7248 14 C :g500 0.0018 -0.3728 0.2167 0.0759 15 C :g500 -0.0053 -0.3728 0.2167 0.0759 16 C :g500 0.0000 -0.4106 0.2556 0.0668 17 O :px -0.0000 -0.6017 -0.2299 0.0988 18 O :px 0.0000 -3.0744 -2.1529 0.5934 19 O :px -0.0000 11.3835 7.0840 -1.8513 20 O :px -0.0000 -0.6631 -1.1389 0.0425 21 O :dxz -0.0000 0.0014 -0.0261 0.0013 22 O :dxz 0.0000 -0.0882 0.1330 0.0258 23 O :dxz 0.0000 0.1319 -0.3132 -0.1909 24 O :fxxx -0.0007 -0.0488 -0.0333 0.0086 25 O :fxyy 0.0021 -0.0488 -0.0333 0.0086 26 O :fxzz -0.0000 -0.0384 -0.0294 0.0039 27 O :fxxx 0.0087 -1.2925 -0.8762 0.2307 28 O :fxyy -0.0261 -1.2925 -0.8762 0.2307 29 O :fxzz 0.0000 -1.2917 -1.0133 0.3064 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754 2 C :py 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563 3 C :py 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537 4 C :py 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224 5 C :dyz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437 6 C :dyz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412 7 C :dyz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337 8 C :fxxy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151 9 C :fyyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151 10 C :fyzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626 11 C :fxxy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067 12 C :fyyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067 13 C :fyzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665 14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300 15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300 16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049 17 O :py -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592 18 O :py 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578 19 O :py -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761 20 O :py 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508 21 O :dyz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735 22 O :dyz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660 23 O :dyz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871 24 O :fxxy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150 25 O :fyyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150 26 O :fyzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039 27 O :fxxy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129 28 O :fyyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129 29 O :fyzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994 30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148 31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148 32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402 Orbital 8 9 10 11 1 C :py -0.0000 0.1582 0.0511 0.9881 2 C :py -0.0000 0.0078 -0.0394 -2.6239 3 C :py 0.0000 0.0185 -0.0177 11.8767 4 C :py -0.0000 0.0435 -0.4920 -1.2356 5 C :dyz -0.0000 -0.7325 -0.4413 0.1604 6 C :dyz 0.0000 4.5334 2.5570 -0.9937 7 C :dyz 0.0000 -1.1985 -0.8373 0.2090 8 C :fxxy 0.0702 -0.0096 -0.0091 -0.0948 9 C :fyyy -0.0234 -0.0096 -0.0091 -0.0948 10 C :fyzz -0.0000 -0.0025 0.0409 -0.1141 11 C :fxxy -0.6407 -0.0575 0.1822 -1.7231 12 C :fyyy 0.2136 -0.0575 0.1822 -1.7231 13 C :fyzz 0.0000 -0.2303 -0.7193 -1.7248 14 C :g500 -0.0053 -0.3728 -0.2167 0.0759 15 C :g500 0.0018 -0.3728 -0.2167 0.0759 16 C :g500 -0.0000 -0.4106 -0.2556 0.0668 17 O :py -0.0000 -0.6017 0.2299 0.0988 18 O :py 0.0000 -3.0744 2.1529 0.5934 19 O :py -0.0000 11.3835 -7.0840 -1.8513 20 O :py 0.0000 -0.6631 1.1389 0.0425 21 O :dyz 0.0000 0.0014 0.0261 0.0013 22 O :dyz -0.0000 -0.0882 -0.1330 0.0258 23 O :dyz 0.0000 0.1319 0.3132 -0.1909 24 O :fxxy 0.0021 -0.0488 0.0333 0.0086 25 O :fyyy -0.0007 -0.0488 0.0333 0.0086 26 O :fyzz -0.0000 -0.0384 0.0294 0.0039 27 O :fxxy -0.0261 -1.2925 0.8762 0.2307 28 O :fyyy 0.0087 -1.2925 0.8762 0.2307 29 O :fyzz 0.0000 -1.2917 1.0133 0.3064 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4070 -0.1655 -1.1596 -0.0745 -2.6702 -0.2434 0.2815 2 C :dxy 2.1077 0.9754 6.9630 0.4651 12.1579 1.5151 -1.6625 3 C :dxy -1.2986 -0.7004 -1.1253 0.3464 -1.0700 -0.2045 -0.2054 4 C :fxyz 0.0014 -0.0137 0.0119 -0.1087 -0.0212 -0.1148 -0.0253 5 C :fxyz -0.0284 0.0784 -0.0561 1.3989 0.0283 0.4529 -0.7275 6 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349 7 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349 8 C :g500 -0.1987 -0.1032 -0.6012 0.0163 -1.3060 -0.2148 0.0272 9 O :dxy -0.0078 0.0761 -0.0164 -0.0101 -0.0095 -0.0035 -0.0194 10 O :dxy 0.0010 -0.2235 0.0970 0.0442 0.0357 -0.7078 -0.6333 11 O :dxy -0.0332 1.1217 -0.2067 -1.0678 -0.0331 0.2176 1.2348 12 O :fxyz 0.0010 -0.0003 -0.0022 -0.0160 0.0050 -0.0514 0.0837 13 O :fxyz -0.0015 -0.0232 -0.0419 0.1294 -0.0375 0.7468 -1.1688 14 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308 15 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308 16 O :g500 -0.0013 0.0193 -0.0018 -0.0159 -0.0047 -0.0073 -0.0147 Orbital 8 9 10 1 C :dxy -0.0000 -0.2736 -0.3437 2 C :dxy 0.0000 1.5693 2.2682 3 C :dxy -0.0000 0.1152 -0.0899 4 C :fxyz -0.0000 -0.6800 0.9158 5 C :fxyz 0.0000 1.0447 0.1044 6 C :g500 -0.2881 -0.2385 -0.2899 7 C :g500 0.2881 -0.2385 -0.2899 8 C :g500 -0.0000 0.6134 0.3142 9 O :dxy -0.0000 -0.0547 -0.1228 10 O :dxy 0.0000 0.0385 0.1078 11 O :dxy -0.0000 -0.7298 -0.2790 12 O :fxyz -0.0000 -0.0125 -0.0765 13 O :fxyz 0.0000 0.7225 0.7836 14 O :g500 -0.0077 -0.0266 -0.0722 15 O :g500 0.0077 -0.0266 -0.0722 16 O :g500 -0.0000 -0.1199 0.0062 Total CPU time used in SIRIUS : 2.66 seconds Total wall time used in SIRIUS : 0.97 seconds Date and time (Linux) : Wed Jan 22 15:19:17 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6611 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3278 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -113.1575748291582784 Iter. 1: Coupled cluster CC2 energy : -113.1572593100907369 Iter. 2: Coupled cluster CC2 energy : -113.1622374861026543 Iter. 3: Coupled cluster CC2 energy : -113.1635450524401563 Iter. 4: Coupled cluster CC2 energy : -113.1634107786163099 Iter. 5: Coupled cluster CC2 energy : -113.1633936331084413 Iter. 6: Coupled cluster CC2 energy : -113.1633984047214341 Iter. 7: Coupled cluster CC2 energy : -113.1633986519843944 Iter. 8: Coupled cluster CC2 energy : -113.1633984895476885 Iter. 9: Coupled cluster CC2 energy : -113.1633984887904489 CC2 energy converged to within 0.10D-07 is -113.163398488790 Final 2-norm of the CC vector function: 1.16005308D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7850474461 Total MP2 energy: -113.1575748292 Total CC2 energy: -113.1633984888 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4469343806 12.1617031480 2 0.4701873764 12.7944493497 3 0.5058013588 13.7635551082 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.716464108160920 @@ 1 2 -112.693211112398785 @@ 1 3 -112.657597129990734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6522 % Double Excitation Contribution : 3.3478 % ||T1||/||T2|| : 5.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.627325 | | 2 2 | 2 1 | 167 | | -0.277914 | | 3 3 | 1 1 | 197 | | 0.627321 | | 3 3 | 2 1 | 198 | | 0.277925 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.050728 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.039588 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.050727 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.039589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7102 % Double Excitation Contribution : 4.2898 % ||T1||/||T2|| : 4.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.941760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.064190 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.046086 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.047252 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.064331 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.047252 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.064331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5967 % Double Excitation Contribution : 3.4033 % ||T1||/||T2|| : 5.3276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.944760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.048648 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.069255 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.040105 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.046324 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.046324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036896 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3762108722 10.2372185876 2 0.4078860400 11.0991437475 3 0.4419166317 12.0251632536 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.787187616584589 @@ 1 2 -112.755512448821406 @@ 1 3 -112.721481857101978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1657 % Double Excitation Contribution (+/-): 0.3759 % / 0.4584 % ||T1||/||T2|| : 10.9024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.612604 | | 2 2 | 2 1 | 167 | | 0.297070 | | 3 3 | 1 1 | 197 | | 0.612579 | | 3 3 | 2 1 | 198 | | 0.297061 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.032635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0578 % Double Excitation Contribution (+/-): 0.2144 % / 0.7278 % ||T1||/||T2|| : 10.2536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.623117 | | 2 2 | 2 1 | 167 | | -0.290177 | | 3 3 | 1 1 | 197 | | 0.623173 | | 3 3 | 2 1 | 198 | | 0.290202 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.039009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9655 % Double Excitation Contribution (+/-): 0.3081 % / 0.7264 % ||T1||/||T2|| : 9.7809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.907844 | | 1 1 | 2 3 | 112 | | 0.348794 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026755 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020342 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3460746302 9.4171697271 2 0.5270605254 14.3420464589 3 0.5465533396 14.8724729150 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.817323858610791 @@ 2 2 -112.636337963378551 @@ 2 3 -112.616845149195314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2394 % Double Excitation Contribution : 3.7606 % ||T1||/||T2|| : 5.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.898826 | | 2 1 | 2 3 | 64 | | 0.313970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.038850 | | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.038823 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040923 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.049101 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.047788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5027 % Double Excitation Contribution : 4.4973 % ||T1||/||T2|| : 4.6082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.372775 | | 2 1 | 1 3 | 63 | | -0.360552 | | 2 1 | 2 3 | 64 | | 0.792026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 46 2 1 | 50 46 | 7430 | 0.043165 | | 2 1 1 1 | 19 46 3 1 | 81 46 | 7461 | 0.042661 | | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.059095 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.062856 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.044026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3779 % Double Excitation Contribution : 5.6221 % ||T1||/||T2|| : 4.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.796111 | | 2 1 | 2 2 | 33 | | 0.262755 | | 2 1 | 2 3 | 64 | | 0.454101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.076978 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.050518 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.090587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047422 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2592057000 7.0533458922 2 0.4887147806 13.2986056641 3 0.5172325366 14.0746132793 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.904192788786574 @@ 2 2 -112.674683708185398 @@ 2 3 -112.646165952192149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3268 % Double Excitation Contribution (+/-): 0.1754 % / 0.4977 % ||T1||/||T2|| : 12.1471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.880648 | | 2 1 | 2 3 | 64 | | 0.431124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.018508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2327 % Double Excitation Contribution (+/-): 0.5217 % / 1.2456 % ||T1||/||T2|| : 7.4555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.876077 | | 2 1 | 2 2 | 33 | | -0.401930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.033355 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040267 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.035105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8836 % Double Excitation Contribution (+/-): 0.2883 % / 0.8281 % ||T1||/||T2|| : 9.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.428629 | | 2 1 | 2 3 | 64 | | 0.866051 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.026935 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.024088 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.022044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021132 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3460746302 9.4171697271 2 0.5270605254 14.3420464589 3 0.5465533396 14.8724729150 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.817323858610777 @@ 3 2 -112.636337963378622 @@ 3 3 -112.616845149195314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2394 % Double Excitation Contribution : 3.7606 % ||T1||/||T2|| : 5.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.898826 | | 3 1 | 2 3 | 64 | | 0.313970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.047788 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.038823 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040923 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.049101 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.038850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5027 % Double Excitation Contribution : 4.4973 % ||T1||/||T2|| : 4.6082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.372775 | | 3 1 | 1 3 | 63 | | -0.360552 | | 3 1 | 2 3 | 64 | | 0.792026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 46 2 1 | 50 46 | 7430 | 0.042661 | | 3 1 1 1 | 19 46 3 1 | 81 46 | 7461 | 0.043165 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.059095 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.062856 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.044026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3779 % Double Excitation Contribution : 5.6221 % ||T1||/||T2|| : 4.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.796111 | | 3 1 | 2 2 | 33 | | 0.262755 | | 3 1 | 2 3 | 64 | | 0.454101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.090587 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.050518 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.076978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047422 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2592057000 7.0533458922 2 0.4887147806 13.2986056641 3 0.5172325366 14.0746132793 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.904192788786560 @@ 3 2 -112.674683708185384 @@ 3 3 -112.646165952192234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3268 % Double Excitation Contribution (+/-): 0.1754 % / 0.4977 % ||T1||/||T2|| : 12.1471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.880648 | | 3 1 | 2 3 | 64 | | 0.431124 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.018508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2327 % Double Excitation Contribution (+/-): 0.5217 % / 1.2456 % ||T1||/||T2|| : 7.4555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.876077 | | 3 1 | 2 2 | 33 | | -0.401930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035105 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.040267 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.033355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8836 % Double Excitation Contribution (+/-): 0.2883 % / 0.8281 % ||T1||/||T2|| : 9.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.428629 | | 3 1 | 2 3 | 64 | | 0.866051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026935 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.024088 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.022044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021132 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4358120892 11.8590502030 2 0.4469344986 12.1617063590 3 0.6651981861 18.1009634190 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.727586399574989 @@ 4 2 -112.716463990157237 @@ 4 3 -112.498200302643099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5537 % Double Excitation Contribution : 3.4463 % ||T1||/||T2|| : 5.2931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.622919 | | 2 3 | 2 1 | 81 | | 0.281373 | | 3 2 | 1 1 | 49 | | -0.622904 | | 3 2 | 2 1 | 50 | | -0.281366 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.044964 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.044963 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.044964 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.044963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9939 % Double Excitation Contribution : 4.0061 % ||T1||/||T2|| : 4.8951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.625181 | | 2 3 | 2 1 | 81 | | 0.276976 | | 3 2 | 1 1 | 49 | | 0.625180 | | 3 2 | 2 1 | 50 | | 0.276975 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.053301 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.047807 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.047807 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.053301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0455 % Double Excitation Contribution : 4.9545 % ||T1||/||T2|| : 4.3799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.274636 | | 2 3 | 2 1 | 81 | | 0.624206 | | 3 2 | 1 1 | 49 | | -0.274666 | | 3 2 | 2 1 | 50 | | 0.624274 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.060632 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.055942 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.055938 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.060627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194983 Printed all double excitations greater than 0.044517 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4078880094 11.0991973383 2 0.4350913148 11.8394369324 3 0.6622200824 18.0199250949 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.755510479394047 @@ 4 2 -112.728307174029212 @@ 4 3 -112.501178406348885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0579 % Double Excitation Contribution (+/-): 0.2144 % / 0.7277 % ||T1||/||T2|| : 10.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.623141 | | 2 3 | 2 1 | 81 | | 0.290191 | | 3 2 | 1 1 | 49 | | 0.623148 | | 3 2 | 2 1 | 50 | | 0.290193 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.020862 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.020863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8228 % Double Excitation Contribution (+/-): 0.2481 % / 0.9291 % ||T1||/||T2|| : 9.1622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.630651 | | 2 3 | 2 1 | 81 | | -0.283321 | | 3 2 | 1 1 | 49 | | 0.630653 | | 3 2 | 2 1 | 50 | | 0.283320 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.025506 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4162 % Double Excitation Contribution (+/-): 0.4258 % / 1.1580 % ||T1||/||T2|| : 7.8828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.286907 | | 2 3 | 2 1 | 81 | | 0.631336 | | 3 2 | 1 1 | 49 | | -0.286922 | | 3 2 | 2 1 | 50 | | 0.631369 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.029660 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.027270 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.027266 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.029656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025170 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.1633984887904489 Iter. 1: Coupled cluster CCSD energy : -113.1504949723361051 Iter. 2: Coupled cluster CCSD energy : -113.1580253760886450 Iter. 3: Coupled cluster CCSD energy : -113.1595183440492463 Iter. 4: Coupled cluster CCSD energy : -113.1595217979758559 Iter. 5: Coupled cluster CCSD energy : -113.1595492263707712 Iter. 6: Coupled cluster CCSD energy : -113.1595374440939992 Iter. 7: Coupled cluster CCSD energy : -113.1595350682590606 Iter. 8: Coupled cluster CCSD energy : -113.1595345498547687 Iter. 9: Coupled cluster CCSD energy : -113.1595342773339183 Iter. 10: Coupled cluster CCSD energy : -113.1595342481629700 Iter. 11: Coupled cluster CCSD energy : -113.1595342165167608 Iter. 12: Coupled cluster CCSD energy : -113.1595342139659266 CCSD energy converged to within 0.10D-07 is -113.159534213966 Final 2-norm of the CC vector function: 9.46017500D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7850474461 Total RSTAR energy: -113.1633984888 Total CCSD energy: -113.1595342140 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4317372008 11.7481668494 2 0.4703253564 12.7982039756 3 0.5042744887 13.7220068597 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.727797013138755 @@ 1 2 -112.689208857606843 @@ 1 3 -112.655259725250176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3490 % Double Excitation Contribution : 5.6510 % ||T1||/||T2|| : 4.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.614693 | | 2 2 | 2 1 | 167 | | -0.283761 | | 3 3 | 1 1 | 197 | | 0.614693 | | 3 3 | 2 1 | 198 | | 0.283761 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.062368 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.060087 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.062368 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.060087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194267 Printed all double excitations greater than 0.047544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8081 % Double Excitation Contribution : 6.1919 % ||T1||/||T2|| : 3.8923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.933000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.066098 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.055280 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.058581 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.077866 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.058581 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.077866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.193709 Printed all double excitations greater than 0.049767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7263 % Double Excitation Contribution : 5.2737 % ||T1||/||T2|| : 4.2382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.937221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.059233 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.080614 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.062688 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.054258 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.054258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.194655 Printed all double excitations greater than 0.045929 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3645841839 9.9208403044 2 0.3978828443 10.8269429477 3 0.4426353502 12.0447205793 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.794950030088756 @@ 1 2 -112.761651369633285 @@ 1 3 -112.716898863760960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0316 % Double Excitation Contribution (+/-): 0.3856 % / 0.5828 % ||T1||/||T2|| : 10.1126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.610570 | | 2 2 | 2 1 | 167 | | 0.297915 | | 3 3 | 1 1 | 197 | | 0.610570 | | 3 3 | 2 1 | 198 | | 0.297915 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.032504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8706 % Double Excitation Contribution (+/-): 0.1705 % / 0.9588 % ||T1||/||T2|| : 9.3566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.620041 | | 2 2 | 2 1 | 167 | | -0.292968 | | 3 3 | 1 1 | 197 | | 0.620041 | | 3 3 | 2 1 | 198 | | 0.292968 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.042773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6387 % Double Excitation Contribution (+/-): 0.2631 % / 1.0982 % ||T1||/||T2|| : 8.5122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.908914 | | 1 1 | 2 3 | 112 | | 0.341782 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.025357 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.033774 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.025357 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.033774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023335 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3435980786 9.3497793303 2 0.5261259035 14.3166141040 3 0.5483428851 14.9211689253 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.815936135377711 @@ 2 2 -112.633408310428351 @@ 2 3 -112.611191328863626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5983 % Double Excitation Contribution : 5.4017 % ||T1||/||T2|| : 4.1848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.893135 | | 2 1 | 2 3 | 64 | | 0.313935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.052034 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.077542 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.051056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2279 % Double Excitation Contribution : 6.7721 % ||T1||/||T2|| : 3.7103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.399682 | | 2 1 | 1 3 | 63 | | -0.332344 | | 2 1 | 2 3 | 64 | | 0.777514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.060566 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083055 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.053666 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.054702 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.087281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.193109 Printed all double excitations greater than 0.052047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3116 % Double Excitation Contribution : 7.6884 % ||T1||/||T2|| : 3.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.764462 | | 2 1 | 2 2 | 33 | | 0.276118 | | 2 1 | 2 3 | 64 | | 0.465960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.061741 | | 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.061620 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091975 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.083584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.192158 Printed all double excitations greater than 0.055456 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2575143180 7.0073210466 2 0.4909258555 13.3587720719 3 0.5156358853 14.0311661869 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.902019895967129 @@ 2 2 -112.668608358491255 @@ 2 3 -112.643898328680478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0785 % Double Excitation Contribution (+/-): 0.1552 % / 0.7663 % ||T1||/||T2|| : 10.3691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.877654 | | 2 1 | 2 3 | 64 | | 0.433762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020477 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.026172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1912 % Double Excitation Contribution (+/-): 0.3547 % / 1.4542 % ||T1||/||T2|| : 7.3678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.871130 | | 2 1 | 2 2 | 33 | | -0.409607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.036677 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027113 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.031882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4292 % Double Excitation Contribution (+/-): 0.2337 % / 1.3371 % ||T1||/||T2|| : 7.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.430831 | | 2 1 | 2 3 | 64 | | 0.868475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026652 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.046864 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.029316 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.028426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025066 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3435980786 9.3497793303 2 0.5261259035 14.3166141040 3 0.5483428851 14.9211689253 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.815936135377726 @@ 3 2 -112.633408310428109 @@ 3 3 -112.611191328863555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5983 % Double Excitation Contribution : 5.4017 % ||T1||/||T2|| : 4.1848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.893135 | | 3 1 | 2 3 | 64 | | 0.313935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.051056 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.052034 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.077542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2279 % Double Excitation Contribution : 6.7721 % ||T1||/||T2|| : 3.7103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.399682 | | 3 1 | 1 3 | 63 | | -0.332344 | | 3 1 | 2 3 | 64 | | 0.777514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.060566 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083055 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.053666 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.087281 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.054702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.193109 Printed all double excitations greater than 0.052047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3116 % Double Excitation Contribution : 7.6884 % ||T1||/||T2|| : 3.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.764462 | | 3 1 | 2 2 | 33 | | 0.276118 | | 3 1 | 2 3 | 64 | | 0.465960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.083584 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091975 | | 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.061620 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.061741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.192158 Printed all double excitations greater than 0.055456 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2575143180 7.0073210466 2 0.4909258555 13.3587720719 3 0.5156358853 14.0311661870 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.902019895967143 @@ 3 2 -112.668608358491269 @@ 3 3 -112.643898328680194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0785 % Double Excitation Contribution (+/-): 0.1552 % / 0.7663 % ||T1||/||T2|| : 10.3691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.877654 | | 3 1 | 2 3 | 64 | | 0.433762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020477 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.026172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1912 % Double Excitation Contribution (+/-): 0.3547 % / 1.4542 % ||T1||/||T2|| : 7.3678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.871130 | | 3 1 | 2 2 | 33 | | -0.409607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.031882 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.036677 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4292 % Double Excitation Contribution (+/-): 0.2337 % / 1.3371 % ||T1||/||T2|| : 7.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.430831 | | 3 1 | 2 3 | 64 | | 0.868475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.046864 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026652 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.029316 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.028426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025066 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4266131892 11.6087353999 2 0.4317375434 11.7481761710 3 0.6617716770 18.0077233625 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.732921024782812 @@ 4 2 -112.727796670578670 @@ 4 3 -112.497762536953530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4064 % Double Excitation Contribution : 4.5936 % ||T1||/||T2|| : 4.5574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.615774 | | 2 3 | 2 1 | 81 | | 0.285253 | | 3 2 | 1 1 | 49 | | -0.615774 | | 3 2 | 2 1 | 50 | | -0.285253 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.051867 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.051867 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.051867 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.051867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1380 % Double Excitation Contribution : 6.8620 % ||T1||/||T2|| : 3.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.610721 | | 2 3 | 2 1 | 81 | | 0.281967 | | 3 2 | 1 1 | 49 | | 0.610721 | | 3 2 | 2 1 | 50 | | 0.281967 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.081701 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.066419 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.057516 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.057516 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.066419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193016 Printed all double excitations greater than 0.052391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8119 % Double Excitation Contribution : 6.1881 % ||T1||/||T2|| : 3.8936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.284182 | | 2 3 | 2 1 | 81 | | 0.613588 | | 3 2 | 1 1 | 49 | | -0.284185 | | 3 2 | 2 1 | 50 | | 0.613593 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.059329 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.061378 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.061378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.193713 Printed all double excitations greater than 0.049752 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3978812884 10.8269006078 2 0.4203482642 11.4382581198 3 0.6586248667 17.9220942985 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.761652925596607 @@ 4 2 -112.739185949740062 @@ 4 3 -112.500909347249078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8706 % Double Excitation Contribution (+/-): 0.1705 % / 0.9590 % ||T1||/||T2|| : 9.3563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.620032 | | 2 3 | 2 1 | 81 | | 0.292988 | | 3 2 | 1 1 | 49 | | 0.620032 | | 3 2 | 2 1 | 50 | | 0.292988 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024676 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1900 % Double Excitation Contribution (+/-): 0.1911 % / 1.6189 % ||T1||/||T2|| : 7.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.624830 | | 2 3 | 2 1 | 81 | | -0.288195 | | 3 2 | 1 1 | 49 | | 0.624830 | | 3 2 | 2 1 | 50 | | 0.288195 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.041932 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032029 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.032029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1815 % Double Excitation Contribution (+/-): 0.2951 % / 1.5234 % ||T1||/||T2|| : 7.3478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.290558 | | 2 3 | 2 1 | 81 | | 0.627940 | | 3 2 | 1 1 | 49 | | -0.290568 | | 3 2 | 2 1 | 50 | | 0.627962 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.028249 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.028249 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.030845 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.030844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198173 Printed all double excitations greater than 0.026970 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.1595342139659266 Iter. 1: Coupled cluster CC3 energy : -113.1777069648491789 Iter. 2: Coupled cluster CC3 energy : -113.1767905375562862 Iter. 3: Coupled cluster CC3 energy : -113.1772716164805104 Iter. 4: Coupled cluster CC3 energy : -113.1774179917646705 Iter. 5: Coupled cluster CC3 energy : -113.1774029946326010 Iter. 6: Coupled cluster CC3 energy : -113.1774062917177730 Iter. 7: Coupled cluster CC3 energy : -113.1774068651232881 Iter. 8: Coupled cluster CC3 energy : -113.1774068611502031 CC3 energy converged to within 0.10D-07 is -113.177406861150 Final 2-norm of the CC vector function: 3.71619134D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7850474461 Total RSTAR energy: -113.1595342140 Total CC3 energy: -113.1774068612 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.504274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4299606994 11.6998257863 2 0.4621413707 12.5755063976 3 0.4977190641 13.5436246819 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.747446161760166 @@ 1 2 -112.715265490444011 @@ 1 3 -112.679687797049183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0029 % Double Excitation Contribution : 6.9971 % ||T1||/||T2|| : 3.6458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.611531 | | 2 2 | 2 1 | 167 | | -0.278298 | | 3 3 | 1 1 | 197 | | 0.611531 | | 3 3 | 2 1 | 198 | | 0.278298 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070952 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067460 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070952 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067460 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056520 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.192876 Printed all double excitations greater than 0.052904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1643 % Double Excitation Contribution : 7.8357 % ||T1||/||T2|| : 3.4296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.929096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077567 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058724 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067451 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.090734 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067451 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.090734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4789 % Double Excitation Contribution : 6.5211 % ||T1||/||T2|| : 3.7861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.935963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065900 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.086857 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.064157 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063976 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063976 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.054141 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.054141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.193369 Printed all double excitations greater than 0.051073 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= 0.497719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429976 11.700253 2 0.462165 12.576155 3 0.497736 13.544083 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.679670948527885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0055 % Double Excitation Contribution : 6.9945 % ||T1||/||T2|| : 3.6465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.611539 | | 2 2 | 2 1 | 167 | | -0.278308 | | 3 3 | 1 1 | 197 | | 0.611539 | | 3 3 | 2 1 | 198 | | 0.278308 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070935 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067446 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070935 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067446 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056511 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.192879 Printed all double excitations greater than 0.052894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1642 % Double Excitation Contribution : 7.8358 % ||T1||/||T2|| : 3.4296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.929097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077567 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058729 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067450 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.090734 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067450 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.090734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4789 % Double Excitation Contribution : 6.5211 % ||T1||/||T2|| : 3.7861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.935965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065899 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.086857 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.064157 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063977 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063977 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.054141 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.054141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.193369 Printed all double excitations greater than 0.051073 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= 0.462165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430057 11.702455 2 0.462340 12.580908 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= 0.462340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430057 11.702448 2 0.462339 12.580891 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.715067593281347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0274 % Double Excitation Contribution : 6.9726 % ||T1||/||T2|| : 3.6526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.611597 | | 2 2 | 2 1 | 167 | | -0.278390 | | 3 3 | 1 1 | 197 | | 0.611597 | | 3 3 | 2 1 | 198 | | 0.278390 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070782 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067313 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070782 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067313 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056376 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192901 Printed all double excitations greater than 0.052812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1928 % Double Excitation Contribution : 7.8072 % ||T1||/||T2|| : 3.4364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.929179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077328 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058641 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067321 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.090522 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067321 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.090522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.192034 Printed all double excitations greater than 0.055883 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430130 11.704441 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.747276544137605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0463 % Double Excitation Contribution : 6.9537 % ||T1||/||T2|| : 3.6580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.611651 | | 2 2 | 2 1 | 167 | | -0.278453 | | 3 3 | 1 1 | 197 | | 0.611651 | | 3 3 | 2 1 | 198 | | 0.278453 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070655 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067209 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070655 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067209 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056244 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052740 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.442635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3670388774 9.9876359126 2 0.3989561936 10.8561502673 3 0.4351728123 11.8416545942 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.810367983763001 @@ 1 2 -112.778450667537598 @@ 1 3 -112.742234048813771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8114 % Double Excitation Contribution (+/-): 0.5089 % / 0.6797 % ||T1||/||T2|| : 9.1178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.611443 | | 2 2 | 2 1 | 167 | | 0.294400 | | 3 3 | 1 1 | 197 | | 0.611443 | | 3 3 | 2 1 | 198 | | 0.294400 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6018 % Double Excitation Contribution (+/-): 0.1991 % / 1.1991 % ||T1||/||T2|| : 8.3976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.620651 | | 2 2 | 2 1 | 167 | | -0.289208 | | 3 3 | 1 1 | 197 | | 0.620651 | | 3 3 | 2 1 | 198 | | 0.289208 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051355 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.024134 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.024134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2699 % Double Excitation Contribution (+/-): 0.3324 % / 1.3977 % ||T1||/||T2|| : 7.5366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.913676 | | 1 1 | 2 3 | 112 | | 0.324190 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.029133 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039282 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.029133 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039282 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.026384 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.026384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026307 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= 0.435173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367030 9.987406 2 0.398950 10.855994 3 0.435191 11.842152 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.742215759469204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8114 % Double Excitation Contribution (+/-): 0.5089 % / 0.6797 % ||T1||/||T2|| : 9.1178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.611444 | | 2 2 | 2 1 | 167 | | 0.294400 | | 3 3 | 1 1 | 197 | | 0.611444 | | 3 3 | 2 1 | 198 | | 0.294400 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6018 % Double Excitation Contribution (+/-): 0.1991 % / 1.1991 % ||T1||/||T2|| : 8.3976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.620651 | | 2 2 | 2 1 | 167 | | -0.289208 | | 3 3 | 1 1 | 197 | | 0.620651 | | 3 3 | 2 1 | 198 | | 0.289208 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051355 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.024134 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.024134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2699 % Double Excitation Contribution (+/-): 0.3324 % / 1.3977 % ||T1||/||T2|| : 7.5366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.913677 | | 1 1 | 2 3 | 112 | | 0.324192 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.029133 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039282 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.029133 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039282 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.026384 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.026384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026307 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= 0.398950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367051 9.987958 2 0.398993 10.857149 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.778413978203290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8153 % Double Excitation Contribution (+/-): 0.5063 % / 0.6784 % ||T1||/||T2|| : 9.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.611445 | | 2 2 | 2 1 | 167 | | 0.294442 | | 3 3 | 1 1 | 197 | | 0.611445 | | 3 3 | 2 1 | 198 | | 0.294442 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6065 % Double Excitation Contribution (+/-): 0.1987 % / 1.1947 % ||T1||/||T2|| : 8.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.620663 | | 2 2 | 2 1 | 167 | | -0.289238 | | 3 3 | 1 1 | 197 | | 0.620663 | | 3 3 | 2 1 | 198 | | 0.289238 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051179 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.024057 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.024057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023609 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367064 9.988312 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.810343152416579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8176 % Double Excitation Contribution (+/-): 0.5048 % / 0.6776 % ||T1||/||T2|| : 9.1419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.611451 | | 2 2 | 2 1 | 167 | | 0.294464 | | 3 3 | 1 1 | 197 | | 0.611451 | | 3 3 | 2 1 | 198 | | 0.294464 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021748 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.548343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3393459578 9.2340732364 2 0.5183137691 14.1040351124 3 0.5417630567 14.7421226871 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.838060903399892 @@ 2 2 -112.659093092048124 @@ 2 3 -112.635643804432846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1684 % Double Excitation Contribution : 6.8316 % ||T1||/||T2|| : 3.6929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.891834 | | 2 1 | 2 3 | 64 | | 0.300668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054151 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056719 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.054451 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.092686 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.193048 Printed all double excitations greater than 0.052275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4036 % Double Excitation Contribution : 9.5964 % ||T1||/||T2|| : 3.0693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.410551 | | 2 1 | 1 3 | 63 | | -0.309783 | | 2 1 | 2 3 | 64 | | 0.762613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073099 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094524 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067306 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.115385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.190162 Printed all double excitations greater than 0.061956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0325 % Double Excitation Contribution : 11.9675 % ||T1||/||T2|| : 2.7122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.728777 | | 2 1 | 2 2 | 33 | | 0.272019 | | 2 1 | 2 3 | 64 | | 0.480920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.084178 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.072282 | | 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.081612 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.125662 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.109541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.187651 Printed all double excitations greater than 0.069188 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= 0.541763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339368 9.234682 2 0.518342 14.104792 3 0.541784 14.742691 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.635622905800318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1690 % Double Excitation Contribution : 6.8310 % ||T1||/||T2|| : 3.6931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.891820 | | 2 1 | 2 3 | 64 | | 0.300696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054145 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056718 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.054452 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.092684 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.193048 Printed all double excitations greater than 0.052272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4091 % Double Excitation Contribution : 9.5909 % ||T1||/||T2|| : 3.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.410629 | | 2 1 | 1 3 | 63 | | -0.309843 | | 2 1 | 2 3 | 64 | | 0.762571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073068 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094502 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067286 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.115355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.190167 Printed all double excitations greater than 0.061938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0447 % Double Excitation Contribution : 11.9553 % ||T1||/||T2|| : 2.7138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.728796 | | 2 1 | 2 2 | 33 | | 0.271999 | | 2 1 | 2 3 | 64 | | 0.481033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.084080 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.072234 | | 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.081581 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.125591 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.109437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.187664 Printed all double excitations greater than 0.069153 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= 0.518342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339456 9.237068 2 0.518436 14.107365 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.658970739123603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1819 % Double Excitation Contribution : 6.8181 % ||T1||/||T2|| : 3.6969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.891826 | | 2 1 | 2 3 | 64 | | 0.300809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054034 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056671 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.054389 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.092574 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.193062 Printed all double excitations greater than 0.052223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4370 % Double Excitation Contribution : 9.5630 % ||T1||/||T2|| : 3.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.410802 | | 2 1 | 1 3 | 63 | | -0.310106 | | 2 1 | 2 3 | 64 | | 0.762518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.072903 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094378 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067156 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.115136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190197 Printed all double excitations greater than 0.061848 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340064 9.253620 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340063 9.253574 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.837344269868126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2631 % Double Excitation Contribution : 6.7369 % ||T1||/||T2|| : 3.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.891844 | | 2 1 | 2 3 | 64 | | 0.301513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053448 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056430 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053998 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091835 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.058985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.193146 Printed all double excitations greater than 0.051911 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.515636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2548283734 6.9342327758 2 0.4887663355 13.3000085455 3 0.5087378307 13.8434605743 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.922578487762735 @@ 2 2 -112.688640525600732 @@ 2 3 -112.668669030415714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8402 % Double Excitation Contribution (+/-): 0.1930 % / 0.9668 % ||T1||/||T2|| : 9.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.880436 | | 2 1 | 2 3 | 64 | | 0.426844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023836 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032155 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023285 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2133 % Double Excitation Contribution (+/-): 0.5507 % / 2.2359 % ||T1||/||T2|| : 5.9063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.866430 | | 2 1 | 2 2 | 33 | | -0.407495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035179 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049921 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.039570 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9912 % Double Excitation Contribution (+/-): 0.2923 % / 1.7165 % ||T1||/||T2|| : 6.9843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.424041 | | 2 1 | 2 3 | 64 | | 0.872167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031538 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.057040 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033617 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 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= 0.508738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254846 6.934703 2 0.488772 13.300160 3 0.508752 13.843844 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.668654952802896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8402 % Double Excitation Contribution (+/-): 0.1930 % / 0.9668 % ||T1||/||T2|| : 9.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.880430 | | 2 1 | 2 3 | 64 | | 0.426856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023835 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032156 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023285 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2159 % Double Excitation Contribution (+/-): 0.5501 % / 2.2340 % ||T1||/||T2|| : 5.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.866447 | | 2 1 | 2 2 | 33 | | -0.407507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035146 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049882 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.039553 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.2923 % / 1.7165 % ||T1||/||T2|| : 6.9844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.424051 | | 2 1 | 2 3 | 64 | | 0.872169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031537 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.057039 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033618 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 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= 0.488772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254917 6.936641 2 0.488786 13.300541 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.688620948912032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8416 % Double Excitation Contribution (+/-): 0.1928 % / 0.9656 % ||T1||/||T2|| : 9.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.880431 | | 2 1 | 2 3 | 64 | | 0.426868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023806 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032128 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023260 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2261 % Double Excitation Contribution (+/-): 0.5478 % / 2.2261 % ||T1||/||T2|| : 5.9203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.866503 | | 2 1 | 2 2 | 33 | | -0.407532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035013 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049728 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.039450 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033310 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255627 6.955957 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255625 6.955919 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.921781544044649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8570 % Double Excitation Contribution (+/-): 0.1907 % / 0.9522 % ||T1||/||T2|| : 9.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.880215 | | 2 1 | 2 3 | 64 | | 0.427418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023545 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.031780 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.022971 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021382 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.548343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3393459578 9.2340732364 2 0.5183137691 14.1040351124 3 0.5417630567 14.7421226871 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.838060903399906 @@ 3 2 -112.659093092048124 @@ 3 3 -112.635643804432860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1684 % Double Excitation Contribution : 6.8316 % ||T1||/||T2|| : 3.6929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.891834 | | 3 1 | 2 3 | 64 | | 0.300668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059602 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054151 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056719 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092686 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.054451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.193048 Printed all double excitations greater than 0.052275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4036 % Double Excitation Contribution : 9.5964 % ||T1||/||T2|| : 3.0693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.410551 | | 3 1 | 1 3 | 63 | | -0.309783 | | 3 1 | 2 3 | 64 | | 0.762613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073099 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094524 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.115385 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.067306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.190162 Printed all double excitations greater than 0.061956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0325 % Double Excitation Contribution : 11.9675 % ||T1||/||T2|| : 2.7122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.728777 | | 3 1 | 2 2 | 33 | | 0.272019 | | 3 1 | 2 3 | 64 | | 0.480920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.109541 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.125662 | | 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.081612 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.084178 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.072282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.187651 Printed all double excitations greater than 0.069188 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= 0.541763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339368 9.234682 2 0.518342 14.104792 3 0.541784 14.742691 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.635622905800318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1690 % Double Excitation Contribution : 6.8310 % ||T1||/||T2|| : 3.6931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.891820 | | 3 1 | 2 3 | 64 | | 0.300696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059591 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054145 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056718 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092684 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.054452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.193048 Printed all double excitations greater than 0.052272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4091 % Double Excitation Contribution : 9.5909 % ||T1||/||T2|| : 3.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.410629 | | 3 1 | 1 3 | 63 | | -0.309843 | | 3 1 | 2 3 | 64 | | 0.762571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073068 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094502 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.115355 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.067286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.190167 Printed all double excitations greater than 0.061938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0447 % Double Excitation Contribution : 11.9553 % ||T1||/||T2|| : 2.7138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.728796 | | 3 1 | 2 2 | 33 | | 0.271999 | | 3 1 | 2 3 | 64 | | 0.481033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.109437 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.125591 | | 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.081581 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.084080 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.072234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.187664 Printed all double excitations greater than 0.069153 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= 0.518342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339456 9.237068 2 0.518436 14.107365 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.658970739123617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1819 % Double Excitation Contribution : 6.8181 % ||T1||/||T2|| : 3.6969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.891826 | | 3 1 | 2 3 | 64 | | 0.300809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059509 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054034 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056671 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092574 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.054389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.193062 Printed all double excitations greater than 0.052223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4370 % Double Excitation Contribution : 9.5630 % ||T1||/||T2|| : 3.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.410802 | | 3 1 | 1 3 | 63 | | -0.310106 | | 3 1 | 2 3 | 64 | | 0.762518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.072903 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094378 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.115136 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.067156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190197 Printed all double excitations greater than 0.061848 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340064 9.253620 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340063 9.253574 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.837344269868140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2631 % Double Excitation Contribution : 6.7369 % ||T1||/||T2|| : 3.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.891844 | | 3 1 | 2 3 | 64 | | 0.301513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.058985 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053448 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056430 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091835 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.193146 Printed all double excitations greater than 0.051911 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.515636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2548283734 6.9342327758 2 0.4887663355 13.3000085455 3 0.5087378307 13.8434605743 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.922578487762749 @@ 3 2 -112.688640525600732 @@ 3 3 -112.668669030415714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8402 % Double Excitation Contribution (+/-): 0.1930 % / 0.9668 % ||T1||/||T2|| : 9.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.880436 | | 3 1 | 2 3 | 64 | | 0.426844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023836 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032155 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023285 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2133 % Double Excitation Contribution (+/-): 0.5507 % / 2.2359 % ||T1||/||T2|| : 5.9063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.866430 | | 3 1 | 2 2 | 33 | | -0.407495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042240 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049921 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.039570 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9912 % Double Excitation Contribution (+/-): 0.2923 % / 1.7165 % ||T1||/||T2|| : 6.9843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.424041 | | 3 1 | 2 3 | 64 | | 0.872167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.057040 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.031538 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033617 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 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= 0.508738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254846 6.934703 2 0.488772 13.300160 3 0.508752 13.843844 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.668654952802882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8402 % Double Excitation Contribution (+/-): 0.1930 % / 0.9668 % ||T1||/||T2|| : 9.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.880430 | | 3 1 | 2 3 | 64 | | 0.426856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023835 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032156 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023285 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2159 % Double Excitation Contribution (+/-): 0.5501 % / 2.2340 % ||T1||/||T2|| : 5.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.866447 | | 3 1 | 2 2 | 33 | | -0.407507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042209 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049882 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.039553 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9913 % Double Excitation Contribution (+/-): 0.2923 % / 1.7165 % ||T1||/||T2|| : 6.9844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.424051 | | 3 1 | 2 3 | 64 | | 0.872169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.057039 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.031537 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033618 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 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= 0.488772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254917 6.936641 2 0.488786 13.300541 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.688620948912046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8416 % Double Excitation Contribution (+/-): 0.1928 % / 0.9656 % ||T1||/||T2|| : 9.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.880431 | | 3 1 | 2 3 | 64 | | 0.426868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023806 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032128 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023260 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2261 % Double Excitation Contribution (+/-): 0.5478 % / 2.2261 % ||T1||/||T2|| : 5.9203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.866503 | | 3 1 | 2 2 | 33 | | -0.407532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042085 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049728 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.039450 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033310 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255627 6.955957 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255625 6.955919 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.921781544044649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8570 % Double Excitation Contribution (+/-): 0.1907 % / 0.9522 % ||T1||/||T2|| : 9.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.880215 | | 3 1 | 2 3 | 64 | | 0.427418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023545 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.031780 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.022971 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021382 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.661772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4253060084 11.5731652027 2 0.4295741093 11.6893061353 3 0.6591474156 17.9363135769 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.752100852701417 @@ 4 2 -112.747832751833812 @@ 4 3 -112.518259445549049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1657 % Double Excitation Contribution : 5.8343 % ||T1||/||T2|| : 4.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.612806 | | 2 3 | 2 1 | 81 | | 0.280612 | | 3 2 | 1 1 | 49 | | -0.612806 | | 3 2 | 2 1 | 50 | | -0.280612 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.062726 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.062726 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.062726 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.062726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194078 Printed all double excitations greater than 0.048308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2423 % Double Excitation Contribution : 8.7577 % ||T1||/||T2|| : 3.2278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.605755 | | 2 3 | 2 1 | 81 | | 0.275473 | | 3 2 | 1 1 | 49 | | 0.605755 | | 3 2 | 2 1 | 50 | | 0.275473 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.104473 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076260 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065774 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.065774 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.191042 Printed all double excitations greater than 0.059187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9470 % Double Excitation Contribution : 9.0530 % ||T1||/||T2|| : 3.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.288122 | | 2 3 | 2 1 | 81 | | 0.598128 | | 3 2 | 1 1 | 49 | | -0.288124 | | 3 2 | 2 1 | 50 | | 0.598133 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.061163 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.061163 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.073906 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.074246 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.060797 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.060797 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.074245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.190732 Printed all double excitations greater than 0.060176 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= 0.659147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425310 11.573273 2 0.429580 11.689472 3 0.659151 17.936411 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.518255866678956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1657 % Double Excitation Contribution : 5.8343 % ||T1||/||T2|| : 4.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.612806 | | 2 3 | 2 1 | 81 | | 0.280612 | | 3 2 | 1 1 | 49 | | -0.612806 | | 3 2 | 2 1 | 50 | | -0.280612 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.062726 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.062726 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.062726 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.062726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194078 Printed all double excitations greater than 0.048308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2423 % Double Excitation Contribution : 8.7577 % ||T1||/||T2|| : 3.2278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.605755 | | 2 3 | 2 1 | 81 | | 0.275472 | | 3 2 | 1 1 | 49 | | 0.605755 | | 3 2 | 2 1 | 50 | | 0.275472 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.104473 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076260 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065774 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.065774 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.191042 Printed all double excitations greater than 0.059187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9495 % Double Excitation Contribution : 9.0505 % ||T1||/||T2|| : 3.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.288118 | | 2 3 | 2 1 | 81 | | 0.598140 | | 3 2 | 1 1 | 49 | | -0.288120 | | 3 2 | 2 1 | 50 | | 0.598144 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.061154 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.061155 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.073901 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.074229 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.060784 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.060784 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.074228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.190735 Printed all double excitations greater than 0.060168 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= 0.429580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425689 11.583583 2 0.430132 11.704480 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= 0.430132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425688 11.583563 2 0.430131 11.704450 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.747276235003667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2856 % Double Excitation Contribution : 5.7144 % ||T1||/||T2|| : 4.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.613183 | | 2 3 | 2 1 | 81 | | 0.280927 | | 3 2 | 1 1 | 49 | | -0.613183 | | 3 2 | 2 1 | 50 | | -0.280927 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.061607 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.061607 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.061607 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.061607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.194202 Printed all double excitations greater than 0.047810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4404 % Double Excitation Contribution : 8.5596 % ||T1||/||T2|| : 3.2685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.606348 | | 2 3 | 2 1 | 81 | | 0.276043 | | 3 2 | 1 1 | 49 | | 0.606348 | | 3 2 | 2 1 | 50 | | 0.276043 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.101966 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.075174 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.064926 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.064926 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.075174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191249 Printed all double excitations greater than 0.058514 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425694 11.583725 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.751712775857555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2856 % Double Excitation Contribution : 5.7144 % ||T1||/||T2|| : 4.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.613183 | | 2 3 | 2 1 | 81 | | 0.280927 | | 3 2 | 1 1 | 49 | | -0.613183 | | 3 2 | 2 1 | 50 | | -0.280927 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.061607 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.061607 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.061607 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.061607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.194202 Printed all double excitations greater than 0.047810 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.658625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3987703187 10.8510923546 2 0.4182712183 11.3817388239 3 0.6566430797 17.8681671307 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.778636542417487 @@ 4 2 -112.759135642893582 @@ 4 3 -112.520763781444131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5752 % Double Excitation Contribution (+/-): 0.2013 % / 1.2235 % ||T1||/||T2|| : 8.3178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.620638 | | 2 3 | 2 1 | 81 | | 0.288918 | | 3 2 | 1 1 | 49 | | 0.620638 | | 3 2 | 2 1 | 50 | | 0.288918 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.030179 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6183 % Double Excitation Contribution (+/-): 0.2334 % / 2.1484 % ||T1||/||T2|| : 6.4021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.624388 | | 2 3 | 2 1 | 81 | | -0.283486 | | 3 2 | 1 1 | 49 | | 0.624388 | | 3 2 | 2 1 | 50 | | 0.283486 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.055183 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037576 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.037576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4077 % Double Excitation Contribution (+/-): 0.4083 % / 2.1841 % ||T1||/||T2|| : 6.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.290257 | | 2 3 | 2 1 | 81 | | 0.624911 | | 3 2 | 1 1 | 49 | | -0.290266 | | 3 2 | 2 1 | 50 | | 0.624927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.034270 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034273 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.037317 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.034470 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.034469 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.037316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032201 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= 0.656643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398768 10.851038 2 0.418270 11.381718 3 0.656637 17.867995 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.520770094491866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5752 % Double Excitation Contribution (+/-): 0.2013 % / 1.2235 % ||T1||/||T2|| : 8.3178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.620637 | | 2 3 | 2 1 | 81 | | 0.288921 | | 3 2 | 1 1 | 49 | | 0.620637 | | 3 2 | 2 1 | 50 | | 0.288921 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.030179 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6183 % Double Excitation Contribution (+/-): 0.2334 % / 2.1484 % ||T1||/||T2|| : 6.4021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.624388 | | 2 3 | 2 1 | 81 | | -0.283486 | | 3 2 | 1 1 | 49 | | 0.624388 | | 3 2 | 2 1 | 50 | | 0.283486 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.055183 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037576 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.037576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4077 % Double Excitation Contribution (+/-): 0.4083 % / 2.1841 % ||T1||/||T2|| : 6.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.290258 | | 2 3 | 2 1 | 81 | | 0.624911 | | 3 2 | 1 1 | 49 | | -0.290266 | | 3 2 | 2 1 | 50 | | 0.624927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.034270 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034273 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.037317 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.034470 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.034469 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.037316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032201 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= 0.418270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398976 10.856685 2 0.418826 11.396831 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= 0.418826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398976 10.856697 2 0.418826 11.396836 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.758580836162281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6045 % Double Excitation Contribution (+/-): 0.1989 % / 1.1966 % ||T1||/||T2|| : 8.4059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.620668 | | 2 3 | 2 1 | 81 | | 0.289205 | | 3 2 | 1 1 | 49 | | 0.620668 | | 3 2 | 2 1 | 50 | | 0.289205 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029591 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6810 % Double Excitation Contribution (+/-): 0.2300 % / 2.0890 % ||T1||/||T2|| : 6.4902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.624502 | | 2 3 | 2 1 | 81 | | -0.283899 | | 3 2 | 1 1 | 49 | | 0.624502 | | 3 2 | 2 1 | 50 | | 0.283899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.053668 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.036937 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.036937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197667 Printed all double excitations greater than 0.030456 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398994 10.857192 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.778412370789098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6062 % Double Excitation Contribution (+/-): 0.1987 % / 1.1950 % ||T1||/||T2|| : 8.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.620673 | | 2 3 | 2 1 | 81 | | 0.289219 | | 3 2 | 1 1 | 49 | | 0.620673 | | 3 2 | 2 1 | 50 | | 0.289219 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029560 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023611 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7850474461 Total MP2 energy: -113.1575748292 Total CC2 energy: -113.1633984888 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4469344 | 12.16170 | 98090.758 | 96.65 | | ^1A1 | 2 | 0.4701874 | 12.79445 | 103194.200 | 95.71 | | ^1A1 | 3 | 0.5058014 | 13.76356 | 111010.566 | 96.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3762109 | 10.23722 | 82568.742 | 99.17 | | ^3A1 | 2 | 0.4078860 | 11.09914 | 89520.637 | 99.06 | | ^3A1 | 3 | 0.4419166 | 12.02516 | 96989.489 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3460746 | 9.41717 | 75954.601 | 96.24 | | ^1B1 | 2 | 0.5270605 | 14.34205 | 115676.413 | 95.50 | | ^1B1 | 3 | 0.5465533 | 14.87247 | 119954.592 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2592057 | 7.05335 | 56889.075 | 99.33 | | ^3B1 | 2 | 0.4887148 | 13.29861 | 107260.495 | 98.23 | | ^3B1 | 3 | 0.5172325 | 14.07461 | 113519.419 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3460746 | 9.41717 | 75954.601 | 96.24 | | ^1B2 | 2 | 0.5270605 | 14.34205 | 115676.413 | 95.50 | | ^1B2 | 3 | 0.5465533 | 14.87247 | 119954.592 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2592057 | 7.05335 | 56889.075 | 99.33 | | ^3B2 | 2 | 0.4887148 | 13.29861 | 107260.495 | 98.23 | | ^3B2 | 3 | 0.5172325 | 14.07461 | 113519.419 | 98.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4358121 | 11.85905 | 95649.697 | 96.55 | | ^1A2 | 2 | 0.4469345 | 12.16171 | 98090.783 | 95.99 | | ^1A2 | 3 | 0.6651982 | 18.10096 | 145994.125 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4078880 | 11.09920 | 89521.070 | 99.06 | | ^3A2 | 2 | 0.4350913 | 11.83944 | 95491.505 | 98.82 | | ^3A2 | 3 | 0.6622201 | 18.01993 | 145340.507 | 98.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7164641082 2 ^1A1 -112.6932111124 3 ^1A1 -112.6575971300 1 ^3A1 -112.7871876166 2 ^3A1 -112.7555124488 3 ^3A1 -112.7214818571 1 ^1B1 -112.8173238586 2 ^1B1 -112.6363379634 3 ^1B1 -112.6168451492 1 ^3B1 -112.9041927888 2 ^3B1 -112.6746837082 3 ^3B1 -112.6461659522 1 ^1B2 -112.8173238586 2 ^1B2 -112.6363379634 3 ^1B2 -112.6168451492 1 ^3B2 -112.9041927888 2 ^3B2 -112.6746837082 3 ^3B2 -112.6461659522 1 ^1A2 -112.7275863996 2 ^1A2 -112.7164639902 3 ^1A2 -112.4982003026 1 ^3A2 -112.7555104794 2 ^3A2 -112.7283071740 3 ^3A2 -112.5011784063 Total SCF energy: -112.7850474461 Total RSTAR energy: -113.1633984888 Total CCSD energy: -113.1595342140 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4317372 | 11.74817 | 94755.362 | 94.35 | | ^1A1 | 2 | 0.4703254 | 12.79820 | 103224.483 | 93.81 | | ^1A1 | 3 | 0.5042745 | 13.72201 | 110675.456 | 94.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3645842 | 9.92084 | 80016.979 | 99.03 | | ^3A1 | 2 | 0.3978828 | 10.82694 | 87325.190 | 98.87 | | ^3A1 | 3 | 0.4426354 | 12.04472 | 97147.229 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3435981 | 9.34978 | 75411.061 | 94.60 | | ^1B1 | 2 | 0.5261259 | 14.31661 | 115471.288 | 93.23 | | ^1B1 | 3 | 0.5483429 | 14.92117 | 120347.351 | 92.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2575143 | 7.00732 | 56517.859 | 99.08 | | ^3B1 | 2 | 0.4909259 | 13.35877 | 107745.770 | 98.19 | | ^3B1 | 3 | 0.5156359 | 14.03117 | 113168.995 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3435981 | 9.34978 | 75411.061 | 94.60 | | ^1B2 | 2 | 0.5261259 | 14.31661 | 115471.288 | 93.23 | | ^1B2 | 3 | 0.5483429 | 14.92117 | 120347.351 | 92.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2575143 | 7.00732 | 56517.859 | 99.08 | | ^3B2 | 2 | 0.4909259 | 13.35877 | 107745.770 | 98.19 | | ^3B2 | 3 | 0.5156359 | 14.03117 | 113168.995 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4266132 | 11.60874 | 93630.772 | 95.41 | | ^1A2 | 2 | 0.4317375 | 11.74818 | 94755.437 | 93.14 | | ^1A2 | 3 | 0.6617717 | 18.00772 | 145242.094 | 93.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3978813 | 10.82690 | 87324.848 | 98.87 | | ^3A2 | 2 | 0.4203483 | 11.43826 | 92255.779 | 98.19 | | ^3A2 | 3 | 0.6586249 | 17.92209 | 144551.448 | 98.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7277970131 2 ^1A1 -112.6892088576 3 ^1A1 -112.6552597253 1 ^3A1 -112.7949500301 2 ^3A1 -112.7616513696 3 ^3A1 -112.7168988638 1 ^1B1 -112.8159361354 2 ^1B1 -112.6334083104 3 ^1B1 -112.6111913289 1 ^3B1 -112.9020198960 2 ^3B1 -112.6686083585 3 ^3B1 -112.6438983287 1 ^1B2 -112.8159361354 2 ^1B2 -112.6334083104 3 ^1B2 -112.6111913289 1 ^3B2 -112.9020198960 2 ^3B2 -112.6686083585 3 ^3B2 -112.6438983287 1 ^1A2 -112.7329210248 2 ^1A2 -112.7277966706 3 ^1A2 -112.4977625370 1 ^3A2 -112.7616529256 2 ^3A2 -112.7391859497 3 ^3A2 -112.5009093472 Total SCF energy: -112.7850474461 Total RSTAR energy: -113.1595342140 Total CC3 energy: -113.1774068612 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4301303 | 11.70444 | 94402.692 | 93.05 | | ^1A1 | 2 | 0.4623393 | 12.58089 | 101471.739 | 92.19 | | ^1A1 | 3 | 0.4977359 | 13.54408 | 109240.405 | 93.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3670637 | 9.98831 | 80561.171 | 98.82 | | ^3A1 | 2 | 0.3989929 | 10.85715 | 87568.815 | 98.61 | | ^3A1 | 3 | 0.4351911 | 11.84215 | 95513.406 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3400626 | 9.25357 | 74635.111 | 93.26 | | ^1B1 | 2 | 0.5184361 | 14.10736 | 113783.576 | 90.44 | | ^1B1 | 3 | 0.5417840 | 14.74269 | 118907.833 | 88.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2556253 | 6.95592 | 56103.272 | 98.86 | | ^3B1 | 2 | 0.4887859 | 13.30054 | 107276.107 | 97.23 | | ^3B1 | 3 | 0.5087519 | 13.84384 | 111658.137 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3400626 | 9.25357 | 74635.111 | 93.26 | | ^1B2 | 2 | 0.5184361 | 14.10736 | 113783.576 | 90.44 | | ^1B2 | 3 | 0.5417840 | 14.74269 | 118907.833 | 88.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2556253 | 6.95592 | 56103.272 | 98.86 | | ^3B2 | 2 | 0.4887859 | 13.30054 | 107276.107 | 97.23 | | ^3B2 | 3 | 0.5087519 | 13.84384 | 111658.137 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4256941 | 11.58373 | 93429.052 | 94.29 | | ^1A2 | 2 | 0.4301306 | 11.70445 | 94402.760 | 91.44 | | ^1A2 | 3 | 0.6591510 | 17.93641 | 144666.920 | 90.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3989945 | 10.85719 | 87569.168 | 98.61 | | ^3A2 | 2 | 0.4188260 | 11.39684 | 91921.687 | 97.68 | | ^3A2 | 3 | 0.6566368 | 17.86800 | 144115.111 | 97.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7472765441 2 ^1A1 -112.7150675933 3 ^1A1 -112.6796709485 1 ^3A1 -112.8103431524 2 ^3A1 -112.7784139782 3 ^3A1 -112.7422157595 1 ^1B1 -112.8373442699 2 ^1B1 -112.6589707391 3 ^1B1 -112.6356229058 1 ^3B1 -112.9217815440 2 ^3B1 -112.6886209489 3 ^3B1 -112.6686549528 1 ^1B2 -112.8373442699 2 ^1B2 -112.6589707391 3 ^1B2 -112.6356229058 1 ^3B2 -112.9217815440 2 ^3B2 -112.6886209489 3 ^3B2 -112.6686549528 1 ^1A2 -112.7517127759 2 ^1A2 -112.7472762350 3 ^1A2 -112.5182558667 1 ^3A2 -112.7784123708 2 ^3A2 -112.7585808362 3 ^3A2 -112.5207700945 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 34299.046 8638.643 Date and time (Linux) : Wed Jan 22 17:43:15 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 31 minutes 46 seconds Total wall time used in DALTON: 2 hours 24 minutes 1 second Date and time (Linux) : Wed Jan 22 17:43:15 2020 Host name : nazare034.cluster