************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 14:08:04 2020 Host name : nazare066.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.20021797 Isotope 1 6 : 0.00000000 0.00000000 -1.59978203 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 -1.5997820318 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.052282 0.000000 1.000000 0.000000 IC 15.052282 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 33574.91 MHz ( 1.119938 cm-1) @ Nuclear repulsion energy : 17.142857142857 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 0.00305155 0.00775628 0.02587215 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 4.34 seconds Total CPU time used in HERMIT: 4.65 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 -20.682295 -11.340570 -1.431530 -0.805597 -0.509604 -0.235305 Huckel EWMO eigenvalues for symmetry : 2 -0.663801 -0.359299 Huckel EWMO eigenvalues for symmetry : 3 -0.663801 -0.359299 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:08:05 2020 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.22 seconds WALL time used in FORMSUP is 0.63 seconds @ 1 -112.397564521 2.06D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.000048 @ MULPOP C 0.80; O -0.80; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.510365821 1.41D+00 -1.13D-01 5 1 1 0 Virial theorem: -V/T = 2.018864 @ MULPOP C 0.02; O -0.02; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.601730444 2.57D-01 -9.14D-02 5 1 1 0 Virial theorem: -V/T = 2.006370 @ MULPOP C 0.43; O -0.43; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.605433952 8.45D-02 -3.70D-03 5 1 1 0 Virial theorem: -V/T = 2.008475 @ MULPOP C 0.42; O -0.42; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.606430479 3.60D-02 -9.97D-04 5 1 1 0 Virial theorem: -V/T = 2.008519 @ MULPOP C 0.41; O -0.41; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.606823574 2.02D-02 -3.93D-04 5 1 1 0 Virial theorem: -V/T = 2.008445 @ MULPOP C 0.42; O -0.42; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.606926541 2.30D-03 -1.03D-04 5 1 1 0 Virial theorem: -V/T = 2.008454 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 8 -112.606927892 3.73D-04 -1.35D-06 5 1 1 0 Virial theorem: -V/T = 2.008450 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 9 -112.606927919 3.71D-05 -2.78D-08 5 1 1 0 Virial theorem: -V/T = 2.008448 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 10 -112.606927920 4.66D-06 -1.50D-10 5 1 1 0 Virial theorem: -V/T = 2.008448 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 11 -112.606927920 6.86D-07 -1.31D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.606927919589 6.86D-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 -20.65424169 -11.49281704 -1.32148737 -0.79581421 -0.55119433 0.18730054 0.19355279 0.39683720 0.45936649 0.54966857 0.70871900 0.78948072 0.87933354 1.21329617 1.27393222 1.54747963 1.69155678 1.85949118 1.98953459 2.00235866 2.09219609 2.46133984 2.52079715 3.45300286 3.57229842 2 B1 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597 0.96540075 1.52015584 1.79196833 1.83703255 1.98315832 2.25164258 2.55510088 3.43410919 3.87084164 3.92847668 4.14670409 4.69527776 5.04985968 6.12219771 6.14244924 6.28269798 3 B2 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597 0.96540075 1.52015584 1.79196833 1.83703255 1.98315832 2.25164258 2.55510088 3.43410919 3.87084164 3.92847668 4.14670409 4.69527776 5.04985968 6.12219771 6.14244924 6.28269798 4 A2 0.54966857 1.27393222 1.69155678 2.00235866 3.57229842 3.78254537 4.19283307 4.99904215 5.40801422 6.23003709 7.34462271 9.33059306 9.58687351 11.65820000 12.13650534 21.43967642 E(LUMO) : 0.02373687 au (symmetry 2) - E(HOMO) : -0.52156168 au (symmetry 2) ------------------------------------------ gap : 0.54529855 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.545 0.962 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.606927919589 @ Nuclear repulsion: 17.142857142857 @ Electronic energy: -129.749785062446 @ Final gradient norm: 0.000000686035 Date and time (Linux) : Wed Jan 22 14:08:06 2020 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0000 1.0022 -0.0051 -0.0035 0.0012 -0.0121 0.0018 2 C :s -0.0000 0.0065 0.3043 0.8518 0.3704 0.3444 0.1262 3 C :s 0.0008 0.0058 0.0064 0.0215 -0.0340 1.3361 -0.4105 4 C :s -0.0028 -0.0146 -0.0438 -0.0031 0.0861 0.1169 0.4121 5 C :s -0.0000 -0.0057 -0.0513 -0.1177 0.1724 -5.6451 3.1041 6 C :pz 0.0002 0.0178 0.1838 -0.0187 -0.7009 -0.0949 0.2513 7 C :pz -0.0000 -0.0098 0.0035 0.0041 0.0032 0.2608 0.1459 8 C :pz -0.0017 -0.0103 -0.0645 -0.0228 0.0812 -1.2780 -0.3543 9 C :pz -0.0001 -0.0043 -0.0358 -0.0201 0.1055 0.5147 2.1489 10 C :dxx -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010 11 C :dyy -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010 12 C :dzz 0.0003 -0.0016 0.0033 0.0043 -0.0009 -0.0147 0.0162 13 C :dxx 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328 14 C :dyy 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328 15 C :dzz -0.0015 0.0076 0.0082 -0.0068 -0.0266 0.2402 -0.1710 16 C :dxx 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931 17 C :dyy 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931 18 C :dzz -0.0003 0.0015 0.0035 0.0059 -0.0112 0.9216 0.0786 22 C :fxxz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700 23 C :fyyz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700 24 C :fzzz -0.0001 0.0008 0.0051 0.0010 -0.0022 0.1246 0.1170 26 C :g500 -0.0001 -0.0005 0.0002 0.0010 0.0012 -0.0152 -0.0043 30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 -0.0034 0.0137 31 O :s 1.0017 -0.0001 -0.0081 -0.0003 0.0019 0.0019 -0.0282 32 O :s 0.0060 0.0003 0.8622 -0.3862 0.1085 0.0326 -0.3793 33 O :s 0.0003 -0.0002 0.0055 -0.0061 0.0017 -0.0379 0.3431 34 O :s -0.0027 -0.0006 -0.0108 -0.0046 0.0020 -0.0447 0.4304 35 O :s -0.0020 -0.0000 -0.0332 -0.0595 0.0376 0.3792 -4.4476 36 O :pz -0.0096 -0.0003 -0.0943 -0.4189 0.6078 0.1140 0.2367 37 O :pz 0.0068 -0.0009 0.0048 0.0067 -0.0016 -0.0398 0.0658 38 O :pz -0.0005 0.0038 -0.0252 -0.0013 -0.0136 0.1337 -0.2321 39 O :pz 0.0020 0.0002 0.0130 0.0208 0.0222 -0.0153 1.2288 40 O :dxx -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106 41 O :dyy -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106 43 O :dxx 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203 44 O :dyy 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203 45 O :dzz 0.0013 -0.0000 -0.0005 0.0041 -0.0040 -0.0046 0.0421 46 O :dxx 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662 47 O :dyy 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662 48 O :dzz 0.0010 -0.0005 0.0121 0.0112 -0.0179 -0.0143 0.1996 52 O :fxxz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365 53 O :fyyz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365 54 O :fzzz 0.0003 -0.0004 0.0008 -0.0010 0.0043 -0.0204 0.0554 Orbital 8 9 10 11 12 13 14 1 C :s 0.0001 -0.0129 -0.0000 -0.0050 0.0616 -0.0279 0.0559 2 C :s -0.3378 -0.1089 -0.0000 -0.0556 0.8859 -0.1817 0.3148 3 C :s -0.1055 -0.4474 -0.0000 -0.0226 -3.4069 0.8171 -0.6173 4 C :s -0.7394 2.3669 0.0000 1.0919 3.0200 -0.7299 -1.5831 5 C :s 1.7906 0.3804 0.0000 3.4296 7.7352 0.4584 -0.7596 6 C :pz -0.7954 -0.1921 0.0000 0.0017 -0.0480 0.9646 0.6821 7 C :pz 0.7962 -0.6590 -0.0000 -0.8511 0.0506 1.0676 4.8744 8 C :pz -3.6996 3.8776 0.0000 4.3049 0.0070 -4.1194 -21.6141 9 C :pz 1.8689 0.4638 0.0000 1.8545 0.6299 1.9708 -0.6101 10 C :dxx -0.0214 0.0027 0.2012 0.0169 0.0187 -0.0970 0.0766 11 C :dyy -0.0214 0.0027 -0.2012 0.0169 0.0187 -0.0970 0.0766 12 C :dzz 0.0273 0.0326 0.0000 -0.0294 0.1096 0.1737 -0.2653 13 C :dxx 0.0756 -0.0740 -1.0393 -0.0956 -0.5300 0.6324 -0.5883 14 C :dyy 0.0756 -0.0740 1.0393 -0.0956 -0.5300 0.6324 -0.5883 15 C :dzz -0.1500 -0.1476 -0.0000 0.1754 -1.0079 -0.8119 1.3337 16 C :dxx -0.2851 -0.1011 0.6497 0.0714 -2.1403 0.0094 -0.2444 17 C :dyy -0.2851 -0.1011 -0.6497 0.0714 -2.1403 0.0094 -0.2444 18 C :dzz -0.0276 1.0267 0.0000 0.5311 -1.5739 1.6806 -2.9361 19 C :fxxz 0.0193 -0.0120 -0.0000 -0.0192 -0.0019 0.0296 0.0972 20 C :fyyz 0.0193 -0.0120 0.0000 -0.0192 -0.0019 0.0296 0.0972 21 C :fzzz 0.0188 -0.0112 0.0000 -0.0060 -0.0045 0.0167 0.0991 22 C :fxxz 0.3635 -0.3305 0.0035 -0.3537 -0.0069 0.4809 2.1161 23 C :fyyz 0.3635 -0.3305 -0.0035 -0.3537 -0.0069 0.4809 2.1161 24 C :fzzz 0.3767 -0.1687 -0.0000 -0.2897 0.0233 0.5587 2.0435 25 C :g500 -0.0089 -0.0010 0.0968 0.0090 -0.0028 -0.0445 0.0417 26 C :g500 -0.0178 -0.0019 0.0000 0.0180 -0.0057 -0.0890 0.0834 27 C :g500 0.0026 0.0089 0.0967 -0.0111 0.0354 0.0372 -0.0823 28 C :g500 -0.0089 -0.0010 -0.0968 0.0090 -0.0028 -0.0445 0.0417 29 C :g500 0.0026 0.0089 -0.0967 -0.0111 0.0354 0.0372 -0.0823 30 C :g500 0.0124 0.0259 0.0000 -0.0059 0.0435 0.0902 -0.1398 31 O :s -0.0272 0.0414 -0.0000 -0.1276 -0.0167 -0.0252 -0.0073 32 O :s 0.1382 0.0558 0.0000 -0.1654 -0.0140 -0.1243 -0.0829 33 O :s 0.3051 -0.2612 0.0000 1.5834 0.2670 0.3892 -0.2684 34 O :s 0.3536 -0.1482 -0.0000 2.0092 0.2803 0.4612 -0.8871 35 O :s -2.2665 -1.7588 -0.0000 -13.9688 -2.2549 -5.5459 10.4558 36 O :pz -0.4704 -0.4205 0.0000 -0.1537 0.1842 0.4466 -0.3783 37 O :pz -0.1222 0.2187 -0.0000 0.3977 -0.2042 -0.6161 0.7940 38 O :pz 0.5254 -0.9528 -0.0000 -1.5283 0.9027 2.4965 -2.9658 39 O :pz -0.5099 2.7135 0.0000 3.5844 -0.3879 0.3667 -3.2398 40 O :dxx 0.0123 -0.0116 0.0039 0.0517 0.0064 0.0100 -0.0050 41 O :dyy 0.0123 -0.0116 -0.0039 0.0517 0.0064 0.0100 -0.0050 42 O :dzz 0.0091 -0.0206 -0.0000 0.0501 0.0068 0.0069 0.0161 43 O :dxx 0.0265 -0.0332 -0.0078 0.1003 0.0182 0.0217 0.0001 44 O :dyy 0.0265 -0.0332 0.0078 0.1003 0.0182 0.0217 0.0001 45 O :dzz 0.0088 0.0340 -0.0000 0.1470 0.0337 0.0645 -0.1300 46 O :dxx 0.2882 -0.1319 0.0224 1.5567 0.2416 0.3739 -0.3952 47 O :dyy 0.2882 -0.1319 -0.0224 1.5567 0.2416 0.3739 -0.3952 48 O :dzz 0.2640 -0.5836 0.0000 1.2919 0.2202 0.2969 -0.1529 49 O :fxxz -0.0033 0.0132 -0.0009 0.0091 -0.0038 -0.0096 0.0114 50 O :fyyz -0.0033 0.0132 0.0009 0.0091 -0.0038 -0.0096 0.0114 52 O :fxxz -0.0591 0.1358 0.0006 0.1659 -0.0824 -0.2404 0.2871 53 O :fyyz -0.0591 0.1358 -0.0006 0.1659 -0.0824 -0.2404 0.2871 54 O :fzzz -0.0621 0.1894 0.0000 0.2014 -0.0812 -0.2363 0.2337 55 O :g500 0.0039 -0.0032 0.0010 0.0176 0.0031 0.0046 -0.0029 56 O :g500 0.0078 -0.0065 0.0000 0.0352 0.0062 0.0093 -0.0058 57 O :g500 0.0059 -0.0064 0.0015 0.0373 0.0028 0.0053 -0.0055 58 O :g500 0.0039 -0.0032 -0.0010 0.0176 0.0031 0.0046 -0.0029 59 O :g500 0.0059 -0.0064 -0.0015 0.0373 0.0028 0.0053 -0.0055 60 O :g500 0.0036 -0.0084 0.0000 0.0162 0.0007 -0.0005 0.0129 Orbital 15 10 C :dxx 0.0393 11 C :dyy -0.0393 13 C :dxx -0.2146 14 C :dyy 0.2146 16 C :dxx 0.1915 17 C :dyy -0.1915 19 C :fxxz 0.0112 20 C :fyyz -0.0112 22 C :fxxz -0.0988 23 C :fyyz 0.0988 25 C :g500 0.0184 27 C :g500 0.0199 28 C :g500 -0.0184 29 C :g500 -0.0199 40 O :dxx -0.0396 41 O :dyy 0.0396 43 O :dxx 0.1227 44 O :dyy -0.1227 46 O :dxx -0.5087 47 O :dyy 0.5087 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512 2 C :px -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057 3 C :px 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733 4 C :px 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543 5 C :dxz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634 6 C :dxz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555 7 C :dxz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742 8 C :fxxx -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087 9 C :fxyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087 10 C :fxzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064 11 C :fxxx -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517 12 C :fxyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517 13 C :fxzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961 14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324 15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324 16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539 17 O :px -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513 18 O :px 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607 19 O :px 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046 20 O :px -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598 21 O :dxz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548 22 O :dxz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249 23 O :dxz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676 24 O :fxxx -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013 25 O :fxyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013 26 O :fxzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030 27 O :fxxx -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618 28 O :fxyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618 29 O :fxzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491 Orbital 8 9 10 11 1 C :px 0.0613 0.0000 -0.0496 1.0273 2 C :px -0.1865 -0.0000 -0.0805 -2.5246 3 C :px 0.9464 -0.0000 0.1524 11.6900 4 C :px 0.0428 -0.0000 -0.5129 -1.3350 5 C :dxz -0.8153 0.0000 -0.5912 0.0008 6 C :dxz 4.9278 -0.0000 3.6979 0.0567 7 C :dxz -0.7249 -0.0000 -1.0019 -0.0364 8 C :fxxx -0.0086 -0.0229 -0.0044 -0.0953 9 C :fxyy -0.0086 0.0688 -0.0044 -0.0953 10 C :fxzz -0.0003 0.0000 0.0412 -0.1010 11 C :fxxx -0.1001 0.2147 0.0941 -1.6975 12 C :fxyy -0.1001 -0.6442 0.0941 -1.6975 13 C :fxzz -0.1576 -0.0000 -0.3589 -1.6538 14 C :g500 -0.4210 0.0006 -0.2993 -0.0013 15 C :g500 -0.4210 -0.0017 -0.2993 -0.0013 16 C :g500 -0.4142 0.0000 -0.3167 -0.0070 17 O :px -0.4474 -0.0000 0.4871 0.0941 18 O :px -2.2780 -0.0000 2.9489 0.5355 19 O :px 8.4397 0.0000 -10.8328 -1.9320 20 O :px -0.8871 -0.0000 1.6311 0.2635 21 O :dxz 0.0282 -0.0000 0.0138 -0.0030 22 O :dxz -0.0739 -0.0000 -0.0573 0.0323 23 O :dxz 0.6284 0.0000 -0.1251 -0.0968 24 O :fxxx -0.0364 -0.0010 0.0487 0.0069 25 O :fxyy -0.0364 0.0031 0.0487 0.0069 26 O :fxzz -0.0376 0.0000 0.0357 0.0042 27 O :fxxx -0.9706 0.0087 1.2324 0.2083 28 O :fxyy -0.9706 -0.0260 1.2324 0.2083 29 O :fxzz -0.9574 -0.0000 1.3392 0.2241 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512 2 C :py -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057 3 C :py 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733 4 C :py 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543 5 C :dyz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634 6 C :dyz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555 7 C :dyz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742 8 C :fxxy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087 9 C :fyyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087 10 C :fyzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064 11 C :fxxy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517 12 C :fyyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517 13 C :fyzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961 14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324 15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324 16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539 17 O :py -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513 18 O :py 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607 19 O :py 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046 20 O :py -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598 21 O :dyz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548 22 O :dyz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249 23 O :dyz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676 24 O :fxxy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013 25 O :fyyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013 26 O :fyzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030 27 O :fxxy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618 28 O :fyyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618 29 O :fyzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491 Orbital 8 9 10 11 1 C :py 0.0613 -0.0000 -0.0496 1.0273 2 C :py -0.1865 -0.0000 -0.0805 -2.5246 3 C :py 0.9464 -0.0000 0.1524 11.6900 4 C :py 0.0428 0.0000 -0.5129 -1.3350 5 C :dyz -0.8153 0.0000 -0.5912 0.0008 6 C :dyz 4.9278 0.0000 3.6979 0.0567 7 C :dyz -0.7249 -0.0000 -1.0019 -0.0364 8 C :fxxy -0.0086 0.0688 -0.0044 -0.0953 9 C :fyyy -0.0086 -0.0229 -0.0044 -0.0953 10 C :fyzz -0.0003 0.0000 0.0412 -0.1010 11 C :fxxy -0.1001 -0.6442 0.0941 -1.6975 12 C :fyyy -0.1001 0.2147 0.0941 -1.6975 13 C :fyzz -0.1576 -0.0000 -0.3589 -1.6538 14 C :g500 -0.4210 -0.0017 -0.2993 -0.0013 15 C :g500 -0.4210 0.0006 -0.2993 -0.0013 16 C :g500 -0.4142 0.0000 -0.3167 -0.0070 17 O :py -0.4474 0.0000 0.4871 0.0941 18 O :py -2.2780 -0.0000 2.9489 0.5355 19 O :py 8.4397 0.0000 -10.8328 -1.9320 20 O :py -0.8871 -0.0000 1.6311 0.2635 21 O :dyz 0.0282 -0.0000 0.0138 -0.0030 22 O :dyz -0.0739 -0.0000 -0.0573 0.0323 23 O :dyz 0.6284 0.0000 -0.1251 -0.0968 24 O :fxxy -0.0364 0.0031 0.0487 0.0069 25 O :fyyy -0.0364 -0.0010 0.0487 0.0069 26 O :fyzz -0.0376 0.0000 0.0357 0.0042 27 O :fxxy -0.9706 -0.0260 1.2324 0.2083 28 O :fyyy -0.9706 0.0087 1.2324 0.2083 29 O :fyzz -0.9574 -0.0000 1.3392 0.2241 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4024 -0.0787 1.1524 0.1237 -0.9258 -2.5161 -0.2631 2 C :dxy 2.0787 0.4292 -6.9572 -0.7345 4.0520 11.4934 1.1946 3 C :dxy -1.2993 -0.3830 1.2202 0.2693 -0.4161 -0.9952 -0.2686 4 C :fxyz 0.0001 -0.0224 0.0033 -0.1055 0.0352 -0.0239 -0.0133 5 C :fxyz -0.0070 0.1975 -0.0614 1.0722 -0.3330 0.1748 -0.1713 6 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251 7 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251 8 C :g500 -0.1933 -0.0397 0.5960 0.0600 -0.3257 -1.2774 -0.1103 9 O :dxy -0.0078 0.0792 0.0077 -0.0174 -0.0173 -0.0045 -0.0180 10 O :dxy 0.0155 -0.2454 -0.0399 0.0362 0.2746 0.0173 -0.9605 11 O :dxy -0.0448 1.0175 0.0232 -0.5535 -0.0286 -0.0495 0.8242 12 O :fxyz 0.0018 -0.0012 -0.0036 0.0031 0.0750 -0.0355 0.0192 13 O :fxyz -0.0013 -0.0003 0.0322 -0.0571 -0.8952 0.4582 -0.2326 14 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369 15 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369 16 O :g500 -0.0030 0.0145 0.0031 -0.0030 -0.0019 -0.0070 -0.0419 Orbital 8 9 10 1 C :dxy -0.0000 -0.1590 -0.0156 2 C :dxy 0.0000 0.7407 0.0175 3 C :dxy -0.0000 0.0238 0.0621 4 C :fxyz -0.0000 0.1788 -1.1836 5 C :fxyz 0.0000 0.1329 0.6557 6 C :g500 -0.2887 -0.1813 -0.0228 7 C :g500 0.2887 -0.1813 -0.0228 8 C :g500 -0.0000 0.5747 0.1370 9 O :dxy -0.0000 -0.0208 0.0352 10 O :dxy -0.0000 0.0582 -0.0985 11 O :dxy 0.0000 -0.2164 -0.2012 12 O :fxyz 0.0000 -0.0231 -0.0036 13 O :fxyz 0.0000 0.4950 0.1634 14 O :g500 -0.0015 -0.0143 0.0185 15 O :g500 0.0015 -0.0143 0.0185 16 O :g500 0.0000 0.0543 0.0129 Total CPU time used in SIRIUS : 2.64 seconds Total wall time used in SIRIUS : 0.99 seconds Date and time (Linux) : Wed Jan 22 14:08:06 2020 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -113.1194275445256636 Iter. 1: Coupled cluster CC2 energy : -113.1145630149872545 Iter. 2: Coupled cluster CC2 energy : -113.1409500840156568 Iter. 3: Coupled cluster CC2 energy : -113.1650487501863722 Iter. 4: Coupled cluster CC2 energy : -113.1653323354124154 Iter. 5: Coupled cluster CC2 energy : -113.1644089665776107 Iter. 6: Coupled cluster CC2 energy : -113.1648888049536765 Iter. 7: Coupled cluster CC2 energy : -113.1648712804425827 Iter. 8: Coupled cluster CC2 energy : -113.1648410052204667 Iter. 9: Coupled cluster CC2 energy : -113.1648434264044596 Iter. 10: Coupled cluster CC2 energy : -113.1648395102587443 Iter. 11: Coupled cluster CC2 energy : -113.1648399795608384 Iter. 12: Coupled cluster CC2 energy : -113.1648389885738482 Iter. 13: Coupled cluster CC2 energy : -113.1648384774789804 Iter. 14: Coupled cluster CC2 energy : -113.1648383582367359 Iter. 15: Coupled cluster CC2 energy : -113.1648382739423369 Iter. 16: Coupled cluster CC2 energy : -113.1648382695701258 CC2 energy converged to within 0.10D-07 is -113.164838269570 Final 2-norm of the CC vector function: 1.08691538D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6069279196 Total MP2 energy: -113.1194275445 Total CC2 energy: -113.1648382696 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.276 Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no.221 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2199438695 5.9849771383 2 0.2674478049 7.2776249742 3 0.4619482295 12.5702507578 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.944894400045015 @@ 1 2 -112.897390464709133 @@ 1 3 -112.702890040079353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6125 % Double Excitation Contribution : 7.3875 % ||T1||/||T2|| : 3.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.662332 | | 3 3 | 1 1 | 307 | | 0.662332 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.121684 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.063004 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.121684 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.063004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5639 % Double Excitation Contribution : 12.4361 % ||T1||/||T2|| : 2.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | -0.207704 | | 2 2 | 1 1 | 276 | | 0.606887 | | 3 3 | 1 1 | 307 | | 0.606887 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.125224 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.208746 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.125224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.187151 Printed all double excitations greater than 0.070530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7576 % Double Excitation Contribution : 7.2424 % ||T1||/||T2|| : 3.5788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.485568 | | 1 1 | 2 5 | 222 | | 0.773168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 4 | 223 167 | 24920 | 0.056194 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.058385 | | 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.091882 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.058385 | | 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.091882 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.054030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.192621 Printed all double excitations greater than 0.053823 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.276 Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no.221 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1622940704 4.4162463039 2 0.1879282536 5.1137879121 3 0.3899695980 10.6116125608 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -113.002544199196521 @@ 1 2 -112.976910015988068 @@ 1 3 -112.774868671591378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0451 % Double Excitation Contribution (+/-): 1.2377 % / 0.7172 % ||T1||/||T2|| : 7.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.677784 | | 3 3 | 1 1 | 307 | | 0.677784 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.084272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6866 % Double Excitation Contribution (+/-): 0.4207 % / 1.8928 % ||T1||/||T2|| : 6.4981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.679054 | | 3 3 | 1 1 | 307 | | -0.679054 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.097975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2501 % Double Excitation Contribution (+/-): 0.5781 % / 1.1718 % ||T1||/||T2|| : 7.4932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.814250 | | 1 1 | 3 5 | 223 | | -0.504712 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.034494 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.043405 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.034494 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.043405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198242 Printed all double excitations greater than 0.026456 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.156 Start vector guessed from diagonal ... selected element no.157 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217854922 6.0350902416 2 0.4271489045 11.6233129556 3 0.4479948839 12.1905609087 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.943052777328546 @@ 2 2 -112.737689365057122 @@ 2 3 -112.716843385715876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2031 % Double Excitation Contribution : 6.7969 % ||T1||/||T2|| : 3.7031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.938060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067761 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103684 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.123198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193084 Printed all double excitations greater than 0.052142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5651 % Double Excitation Contribution : 10.4349 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.610025 | | 1 2 | 3 1 | 158 | | -0.270755 | | 2 1 | 1 4 | 94 | | -0.627703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.151236 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.118340 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.105957 | | 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.081600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9254 % Double Excitation Contribution : 9.0746 % ||T1||/||T2|| : 3.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.311329 | | 1 2 | 2 1 | 157 | | 0.727458 | | 1 2 | 3 1 | 158 | | -0.231362 | | 2 1 | 1 4 | 94 | | 0.439907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.101817 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.088077 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.069223 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.107307 | | 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.093548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.190710 Printed all double excitations greater than 0.060248 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.156 Start vector guessed from diagonal ... selected element no.157 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732355496 4.7139790989 2 0.3488387928 9.4923864194 3 0.4125526806 11.2261294978 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.991602719971652 @@ 2 2 -112.815999476725437 @@ 2 3 -112.752285589001147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4983 % Double Excitation Contribution (+/-): 0.4395 % / 1.0622 % ||T1||/||T2|| : 8.0988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.948452 | | 2 1 | 2 5 | 126 | | 0.214284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036440 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047416 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.035952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8730 % Double Excitation Contribution (+/-): 0.8212 % / 2.3058 % ||T1||/||T2|| : 5.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.920134 | | 2 1 | 2 4 | 95 | | -0.228196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.061538 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.059257 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.076845 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.037570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9547 % Double Excitation Contribution (+/-): 0.5369 % / 1.5084 % ||T1||/||T2|| : 6.9205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.854041 | | 1 2 | 3 1 | 158 | | -0.442936 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.060902 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.047323 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.053439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028602 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.172 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217854922 6.0350902416 2 0.4271489045 11.6233129556 3 0.4479948839 12.1905609087 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.943052777328560 @@ 3 2 -112.737689365057136 @@ 3 3 -112.716843385715862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2031 % Double Excitation Contribution : 6.7969 % ||T1||/||T2|| : 3.7031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.938060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067761 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.123198 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.103684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193084 Printed all double excitations greater than 0.052142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5651 % Double Excitation Contribution : 10.4349 % ||T1||/||T2|| : 2.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.610025 | | 1 3 | 3 1 | 174 | | -0.270755 | | 3 1 | 1 4 | 94 | | -0.627703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.118340 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.151236 | | 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.081600 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.105957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.189278 Printed all double excitations greater than 0.064606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9254 % Double Excitation Contribution : 9.0746 % ||T1||/||T2|| : 3.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.311329 | | 1 3 | 2 1 | 173 | | 0.727458 | | 1 3 | 3 1 | 174 | | -0.231362 | | 3 1 | 1 4 | 94 | | 0.439907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.088077 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.101817 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.069223 | | 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.093548 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.107307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.190710 Printed all double excitations greater than 0.060248 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.172 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732355496 4.7139790989 2 0.3488387928 9.4923864194 3 0.4125526806 11.2261294978 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.991602719971667 @@ 3 2 -112.815999476725452 @@ 3 3 -112.752285589001133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4983 % Double Excitation Contribution (+/-): 0.4395 % / 1.0622 % ||T1||/||T2|| : 8.0988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.948452 | | 3 1 | 2 5 | 126 | | 0.214284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035952 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.047416 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8730 % Double Excitation Contribution (+/-): 0.8212 % / 2.3058 % ||T1||/||T2|| : 5.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.920134 | | 3 1 | 2 4 | 95 | | -0.228196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.076845 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.061538 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.037570 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.059257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9547 % Double Excitation Contribution (+/-): 0.5369 % / 1.5084 % ||T1||/||T2|| : 6.9205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.854041 | | 1 3 | 3 1 | 174 | | -0.442936 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.053439 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.060902 | | 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.047323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028602 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2092394224 5.6936943151 2 0.2199455151 5.9850219154 3 0.5293776286 14.4050980447 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.955598847160076 @@ 4 2 -112.944892754514896 @@ 4 3 -112.635460640944828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3168 % Double Excitation Contribution : 8.6832 % ||T1||/||T2|| : 3.2429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.657544 | | 3 2 | 1 1 | 81 | | -0.657530 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.108326 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.108325 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.108325 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.108326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.191120 Printed all double excitations greater than 0.058935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7819 % Double Excitation Contribution : 10.2181 % ||T1||/||T2|| : 2.9642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.652105 | | 3 2 | 1 1 | 81 | | 0.652158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.115687 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.115679 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.123916 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.123924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.189507 Printed all double excitations greater than 0.063932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8779 % Double Excitation Contribution : 11.1221 % ||T1||/||T2|| : 2.8269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.641226 | | 3 2 | 2 1 | 82 | | 0.641186 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.134887 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.126382 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.126391 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.134897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.188550 Printed all double excitations greater than 0.066700 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1879246214 5.1136890742 2 0.2077001597 5.6518088455 3 0.5304155478 14.4333412615 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.976913648214790 @@ 4 2 -112.957138109892782 @@ 4 3 -112.634422721791609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6865 % Double Excitation Contribution (+/-): 0.4207 % / 1.8928 % ||T1||/||T2|| : 6.4980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.679053 | | 3 2 | 1 1 | 81 | | 0.679062 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046848 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.046848 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051122 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1656 % Double Excitation Contribution (+/-): 0.4617 % / 2.3727 % ||T1||/||T2|| : 5.8550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.678412 | | 3 2 | 1 1 | 81 | | 0.678420 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.051446 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.051446 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060011 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1816 % Double Excitation Contribution (+/-): 1.0380 % / 2.7804 % ||T1||/||T2|| : 5.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.669565 | | 3 2 | 2 1 | 82 | | 0.669460 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.050431 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.068449 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.064022 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.050440 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.064032 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.068460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039081 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.1648382695701258 Iter. 1: Coupled cluster CCSD energy : -113.0528340164760408 Iter. 2: Coupled cluster CCSD energy : -113.0902438709479298 Iter. 3: Coupled cluster CCSD energy : -113.1019281199885143 Iter. 4: Coupled cluster CCSD energy : -113.1014443487130166 Iter. 5: Coupled cluster CCSD energy : -113.1008333071432190 Iter. 6: Coupled cluster CCSD energy : -113.1004550779598645 Iter. 7: Coupled cluster CCSD energy : -113.1002248436664672 Iter. 8: Coupled cluster CCSD energy : -113.1002223678820968 Iter. 9: Coupled cluster CCSD energy : -113.1002123100083310 Iter. 10: Coupled cluster CCSD energy : -113.1002158534737134 Iter. 11: Coupled cluster CCSD energy : -113.1002124888102998 Iter. 12: Coupled cluster CCSD energy : -113.1002126843239637 Iter. 13: Coupled cluster CCSD energy : -113.1002124201162928 Iter. 14: Coupled cluster CCSD energy : -113.1002123647383542 Iter. 15: Coupled cluster CCSD energy : -113.1002123214657473 Iter. 16: Coupled cluster CCSD energy : -113.1002123474579975 Iter. 17: Coupled cluster CCSD energy : -113.1002123471797063 CCSD energy converged to within 0.10D-07 is -113.100212347180 Final 2-norm of the CC vector function: 4.46160968D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6069279196 Total RSTAR energy: -113.1648382696 Total CCSD energy: -113.1002123472 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1763395443 4.7984430906 2 0.2951464488 8.0313434178 3 0.4794613182 13.0468061434 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.923872802908832 @@ 1 2 -112.805065898331435 @@ 1 3 -112.620751028978461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0100 % Double Excitation Contribution : 7.9900 % ||T1||/||T2|| : 3.3935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.660873 | | 3 3 | 1 1 | 307 | | 0.660873 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.130495 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.058082 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.130495 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.058082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5881 % Double Excitation Contribution : 8.4119 % ||T1||/||T2|| : 3.2997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.263228 | | 1 1 | 3 5 | 223 | | -0.296711 | | 2 2 | 1 1 | 276 | | 0.588621 | | 3 3 | 1 1 | 307 | | 0.588621 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.113776 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.118047 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.113776 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.069359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191403 Printed all double excitations greater than 0.058006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5889 % Double Excitation Contribution : 8.4111 % ||T1||/||T2|| : 3.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.667165 | | 1 1 | 2 5 | 222 | | 0.570146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | 0.013625 | | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.036718 | | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.043213 | | 1 1 1 1 | 4 1 5 4 | 224 166 | 25142 | 0.018817 | | 1 1 1 1 | 8 1 5 4 | 228 166 | 26044 | -0.020317 | | 1 1 1 1 | 2 2 5 4 | 222 167 | 24698 | -0.017131 | | 1 1 1 1 | 3 2 5 4 | 223 167 | 24920 | 0.039247 | | 1 1 1 1 | 4 2 5 4 | 224 167 | 25143 | 0.018694 | | 1 1 1 1 | 8 2 5 4 | 228 167 | 26045 | -0.019657 | | 1 1 1 1 | 1 3 5 4 | 221 168 | 24478 | 0.013610 | | 1 1 1 1 | 2 3 5 4 | 222 168 | 24699 | 0.017728 | | 1 1 1 1 | 3 3 5 4 | 223 168 | 24921 | -0.018072 | | 1 1 1 1 | 1 4 5 4 | 221 169 | 24479 | 0.012579 | | 1 1 1 1 | 2 4 5 4 | 222 169 | 24700 | 0.012851 | | 1 1 1 1 | 1 7 5 4 | 221 172 | 24482 | 0.016486 | | 1 1 1 1 | 1 8 5 4 | 221 173 | 24483 | -0.018042 | | 1 1 1 1 | 2 8 5 4 | 222 173 | 24704 | -0.016284 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.043287 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.034343 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.014007 | | 1 1 1 1 | 4 1 5 5 | 224 221 | 25197 | -0.012414 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.024600 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.018008 | | 1 1 1 1 | 9 1 5 5 | 229 221 | 26327 | -0.012497 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.030963 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.019387 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.023884 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.011914 | | 1 1 1 1 | 8 4 5 5 | 228 224 | 26102 | 0.015158 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.054279 | | 2 1 2 1 | 2 1 1 4 | 277 166 | 38392 | 0.021638 | | 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.054863 | | 2 1 2 1 | 2 2 1 4 | 277 167 | 38393 | 0.016661 | | 2 1 2 1 | 3 2 1 4 | 278 167 | 38670 | 0.012377 | | 2 1 2 1 | 1 3 1 4 | 276 168 | 38118 | -0.023787 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.020315 | | 2 1 2 1 | 3 1 1 5 | 278 221 | 38724 | -0.012817 | | 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.014459 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.015045 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.014587 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.054279 | | 3 1 3 1 | 2 1 1 4 | 308 166 | 47444 | 0.021638 | | 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.054863 | | 3 1 3 1 | 2 2 1 4 | 308 167 | 47445 | 0.016661 | | 3 1 3 1 | 3 2 1 4 | 309 167 | 47753 | 0.012377 | | 3 1 3 1 | 1 3 1 4 | 307 168 | 47139 | -0.023787 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.020315 | | 3 1 3 1 | 3 1 1 5 | 309 221 | 47807 | -0.012817 | | 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.014459 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.015045 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.014587 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.039693 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.028724 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.032683 | | 3 2 3 2 | 2 1 1 1 | 308 276 | 47554 | 0.015159 | | 3 2 3 2 | 1 2 1 1 | 307 277 | 47248 | 0.015159 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.039693 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.028724 | | 2 2 1 1 | 1 1 5 4 | 125 94 | 64797 | -0.047234 | | 2 2 1 1 | 2 1 5 4 | 126 94 | 64922 | -0.035274 | | 2 2 1 1 | 5 1 5 4 | 129 94 | 65303 | -0.015156 | | 2 2 1 1 | 1 2 5 4 | 125 95 | 64798 | -0.025328 | | 2 2 1 1 | 2 2 5 4 | 126 95 | 64923 | -0.013076 | | 2 2 1 1 | 1 5 5 4 | 125 98 | 64801 | -0.011751 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.049790 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.045945 | | 2 2 1 1 | 3 1 5 5 | 127 125 | 65079 | -0.013442 | | 2 2 1 1 | 5 1 5 5 | 129 125 | 65334 | -0.016850 | | 1 2 2 1 | 1 1 1 4 | 156 94 | 69137 | 0.035586 | | 1 2 2 1 | 2 1 1 4 | 157 94 | 69293 | 0.033154 | | 1 2 2 1 | 3 1 1 4 | 158 94 | 69450 | -0.017764 | | 1 2 2 1 | 1 2 1 4 | 156 95 | 69138 | 0.013170 | | 1 2 2 1 | 1 1 1 5 | 156 125 | 69168 | 0.017685 | | 1 2 2 1 | 2 1 1 5 | 157 125 | 69324 | 0.018927 | | 3 3 1 1 | 1 1 5 4 | 125 94 | 90448 | -0.047234 | | 3 3 1 1 | 2 1 5 4 | 126 94 | 90573 | -0.035274 | | 3 3 1 1 | 5 1 5 4 | 129 94 | 90954 | -0.015156 | | 3 3 1 1 | 1 2 5 4 | 125 95 | 90449 | -0.025328 | | 3 3 1 1 | 2 2 5 4 | 126 95 | 90574 | -0.013076 | | 3 3 1 1 | 1 5 5 4 | 125 98 | 90452 | -0.011751 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.049790 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.045945 | | 3 3 1 1 | 3 1 5 5 | 127 125 | 90730 | -0.013442 | | 3 3 1 1 | 5 1 5 5 | 129 125 | 90985 | -0.016850 | | 1 3 3 1 | 1 1 1 4 | 172 94 | 97404 | 0.035586 | | 1 3 3 1 | 2 1 1 4 | 173 94 | 97576 | 0.033154 | | 1 3 3 1 | 3 1 1 4 | 174 94 | 97749 | -0.017764 | | 1 3 3 1 | 1 2 1 4 | 172 95 | 97405 | 0.013170 | | 1 3 3 1 | 1 1 1 5 | 172 125 | 97435 | 0.017685 | | 1 3 3 1 | 2 1 1 5 | 173 125 | 97607 | 0.018927 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.036474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9149 Printed all single excitations greater than 0.191404 Printed all double excitations greater than 0.011601 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1244436437 3.3862838025 2 0.1513327970 4.1179748821 3 0.3781239100 10.2892749930 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.975768703432820 @@ 1 2 -112.948879550201269 @@ 1 3 -112.722088437215007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.7785 % / 0.7615 % ||T1||/||T2|| : 7.9957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.679279 | | 3 3 | 1 1 | 307 | | 0.679279 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.062195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0516 % Double Excitation Contribution (+/-): 0.2503 % / 1.6980 % ||T1||/||T2|| : 7.0940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.680958 | | 3 3 | 1 1 | 307 | | -0.680958 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.087288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4196 % Double Excitation Contribution (+/-): 0.2929 % / 1.2875 % ||T1||/||T2|| : 7.8915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.765209 | | 1 1 | 3 5 | 223 | | -0.565483 | | 1 1 | 4 5 | 224 | | -0.216799 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.033947 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.033947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025143 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2043018282 5.5593355431 2 0.3978006407 10.8247060729 3 0.4243264289 11.5465094880 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.895910518937242 @@ 2 2 -112.702411706486345 @@ 2 3 -112.675885918251211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0440 % Double Excitation Contribution : 5.9560 % ||T1||/||T2|| : 3.9736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.939799 | | 2 1 | 2 5 | 126 | | 0.201871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067497 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.067136 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068019 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193953 Printed all double excitations greater than 0.048810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2210 % Double Excitation Contribution : 16.7790 % ||T1||/||T2|| : 2.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.647294 | | 1 2 | 3 1 | 158 | | -0.372098 | | 2 1 | 1 4 | 94 | | -0.477210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.231167 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.096179 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.117114 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.108962 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.119020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.182451 Printed all double excitations greater than 0.081924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5022 % Double Excitation Contribution : 22.4978 % ||T1||/||T2|| : 1.8560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.566441 | | 1 2 | 3 1 | 158 | | -0.296949 | | 2 1 | 1 4 | 94 | | 0.568988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.277441 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.138926 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.099009 | | 4 1 1 3 | 14 7 3 1 | 46 178 | 101342 | 0.099872 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.187636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.176071 Printed all double excitations greater than 0.094864 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513922135 4.1195916877 2 0.3347182962 9.1081481610 3 0.3748791361 10.2009802036 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.948820133687107 @@ 2 2 -112.765494050942024 @@ 2 3 -112.725333211121324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6611 % Double Excitation Contribution (+/-): 0.2335 % / 1.1054 % ||T1||/||T2|| : 8.5842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.949210 | | 2 1 | 2 5 | 126 | | 0.225406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.024421 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038862 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.033965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3110 % Double Excitation Contribution (+/-): 0.3811 % / 3.3079 % ||T1||/||T2|| : 5.1096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.198585 | | 2 1 | 1 4 | 94 | | -0.892169 | | 2 1 | 2 4 | 95 | | -0.223887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.043526 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.091291 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.044686 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.053725 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.078037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5747 % Double Excitation Contribution (+/-): 0.2758 % / 2.1495 % ||T1||/||T2|| : 6.3428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.781726 | | 1 2 | 3 1 | 158 | | -0.512522 | | 2 1 | 1 4 | 94 | | -0.203666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 3 5 | 75 236 | (-) 53185 | -0.037207 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.039183 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.058628 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.038281 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.035062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.031147 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2043018282 5.5593355431 2 0.3978006407 10.8247060729 3 0.4243264289 11.5465094880 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.895910518937228 @@ 3 2 -112.702411706486345 @@ 3 3 -112.675885918251211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0440 % Double Excitation Contribution : 5.9560 % ||T1||/||T2|| : 3.9736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.939799 | | 3 1 | 2 5 | 126 | | 0.201871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067497 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094955 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068019 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.067136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193953 Printed all double excitations greater than 0.048810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2210 % Double Excitation Contribution : 16.7790 % ||T1||/||T2|| : 2.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.647294 | | 1 3 | 3 1 | 174 | | -0.372098 | | 3 1 | 1 4 | 94 | | -0.477210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.117114 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.096179 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.231167 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.108962 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.119020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.182451 Printed all double excitations greater than 0.081924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5022 % Double Excitation Contribution : 22.4978 % ||T1||/||T2|| : 1.8560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.566441 | | 1 3 | 3 1 | 174 | | -0.296949 | | 3 1 | 1 4 | 94 | | 0.568988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099009 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.138926 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.277441 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.187636 | | 2 2 3 1 | 29 4 1 5 | 140 128 | 94336 | 0.099872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.176071 Printed all double excitations greater than 0.094864 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513922135 4.1195916877 2 0.3347182962 9.1081481610 3 0.3748791361 10.2009802036 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.948820133687107 @@ 3 2 -112.765494050942024 @@ 3 3 -112.725333211121338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6611 % Double Excitation Contribution (+/-): 0.2335 % / 1.1054 % ||T1||/||T2|| : 8.5842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.949210 | | 3 1 | 2 5 | 126 | | 0.225406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.033965 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.038862 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.024421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3110 % Double Excitation Contribution (+/-): 0.3811 % / 3.3079 % ||T1||/||T2|| : 5.1096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.198585 | | 3 1 | 1 4 | 94 | | -0.892169 | | 3 1 | 2 4 | 95 | | -0.223887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.091291 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.044686 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.043526 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.078037 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.053725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5747 % Double Excitation Contribution (+/-): 0.2758 % / 2.1495 % ||T1||/||T2|| : 6.3428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.781726 | | 1 3 | 3 1 | 174 | | -0.512522 | | 3 1 | 1 4 | 94 | | -0.203666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039183 | | 3 1 1 1 | 12 40 3 5 | 74 260 | (-) 58608 | -0.037207 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.038281 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.058628 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.035062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.031147 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1729592360 4.7064602230 2 0.1763402224 4.7984615427 3 0.5324969391 14.4899787999 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.927253111197956 @@ 4 2 -112.923872124804902 @@ 4 3 -112.567715408102330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6376 % Double Excitation Contribution : 8.3624 % ||T1||/||T2|| : 3.3103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.659459 | | 3 2 | 1 1 | 81 | | -0.659459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.107627 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.107627 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.107627 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.107627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.191455 Printed all double excitations greater than 0.057836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8401 % Double Excitation Contribution : 11.1599 % ||T1||/||T2|| : 2.8215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.649388 | | 3 2 | 1 1 | 81 | | 0.649387 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.121886 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.121886 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.134565 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.134565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.188510 Printed all double excitations greater than 0.066813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3412 % Double Excitation Contribution : 8.6588 % ||T1||/||T2|| : 3.2479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.653531 | | 3 2 | 2 1 | 82 | | 0.653498 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.109318 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.080038 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.080042 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.109324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.191145 Printed all double excitations greater than 0.058852 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513326421 4.1179706671 2 0.1670434483 4.5454834508 3 0.5062964559 13.7770273865 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.948879705100850 @@ 4 2 -112.933168898903602 @@ 4 3 -112.593915891246709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0516 % Double Excitation Contribution (+/-): 0.2504 % / 1.6980 % ||T1||/||T2|| : 7.0940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.680947 | | 3 2 | 1 1 | 81 | | 0.680971 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038257 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038256 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049027 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3263 % Double Excitation Contribution (+/-): 0.2423 % / 2.4314 % ||T1||/||T2|| : 6.0334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.679773 | | 3 2 | 1 1 | 81 | | 0.679783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045543 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.045543 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.063212 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.063212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5146 % Double Excitation Contribution (+/-): 7.4368 % / 92.0487 % ||T1||/||T2|| : 0.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.049043 | | 3 2 | 1 1 | 81 | | 0.049032 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.244835 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.856587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8936 Printed all single excitations greater than 0.014347 Printed all double excitations greater than 0.199485 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.1002123471797063 Iter. 1: Coupled cluster CC3 energy : -113.1528211867791214 Iter. 2: Coupled cluster CC3 energy : -113.1456875830019300 Iter. 3: Coupled cluster CC3 energy : -113.1486318172348149 Iter. 4: Coupled cluster CC3 energy : -113.1503180147815897 Iter. 5: Coupled cluster CC3 energy : -113.1502267719916830 Iter. 6: Coupled cluster CC3 energy : -113.1503096690843222 Iter. 7: Coupled cluster CC3 energy : -113.1503339041313296 Iter. 8: Coupled cluster CC3 energy : -113.1503331168489268 Iter. 9: Coupled cluster CC3 energy : -113.1503337975237713 Iter. 10: Coupled cluster CC3 energy : -113.1503335929099592 Iter. 11: Coupled cluster CC3 energy : -113.1503339661151983 Iter. 12: Coupled cluster CC3 energy : -113.1503341421445725 Iter. 13: Coupled cluster CC3 energy : -113.1503341810065422 Iter. 14: Coupled cluster CC3 energy : -113.1503342017316385 Iter. 15: Coupled cluster CC3 energy : -113.1503342050251177 CC3 energy converged to within 0.10D-07 is -113.150334205025 Final 2-norm of the CC vector function: 4.13822233D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6069279196 Total RSTAR energy: -113.1002123472 Total CC3 energy: -113.1503342050 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 3 4.56525573D-01 1.93936684D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713958 3 0.45652557 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00193937 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.55299439D-01 1.88723127D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713957 3 0.45529944 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00188723 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.55127623D-01 1.89725371D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713964 3 0.45512762 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00189725 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.55218095D-01 1.70696020D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713963 3 0.45521810 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00170696 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.55787984D-01 1.39408514D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713977 3 0.45578798 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00139409 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56277247D-01 4.81932293D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713973 3 0.45627725 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 4.819323D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56231032D-01 3.80825689D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713971 3 0.45623103 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.808257D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56247401D-01 2.85372917D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713963 3 0.45624740 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.853729D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56243922D-01 3.94550029D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713973 3 0.45624392 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.945500D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56226904D-01 4.39605766D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713977 3 0.45622690 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 4.396058D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56237472D-01 3.96742599D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713977 3 0.45623747 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.967426D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56266654D-01 3.96273622D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713981 3 0.45626665 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.962736D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56284674D-01 3.50529606D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713980 3 0.45628467 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.505296D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56310307D-01 3.62078732D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713986 3 0.45631031 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.620787D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56333404D-01 3.38383746D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713987 3 0.45633340 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.383837D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56340156D-01 3.32205367D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713988 3 0.45634016 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.322054D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56339469D-01 3.30464054D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29713995 3 0.45633947 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.304641D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56341159D-01 3.33227990D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29714009 3 0.45634116 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.332280D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56345870D-01 3.31472282D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29714009 3 0.45634587 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.314723D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56348483D-01 3.32367558D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29714012 3 0.45634848 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.323676D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56361052D-01 3.30985759D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18736294 2 0.29714011 3 0.45636105 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.309858D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.479461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1873629368 5.0984048610 2 0.2971401120 8.0855937517 3 0.4563610515 12.4182159118 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.962971268186863 @@ 1 2 -112.853194093029998 @@ 1 3 -112.693973153489992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9456 % Double Excitation Contribution : 13.0544 % ||T1||/||T2|| : 2.5807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.642386 | | 3 3 | 1 1 | 307 | | 0.642386 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.181848 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.093721 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.181848 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.093721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.186489 Printed all double excitations greater than 0.072262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5001 % Double Excitation Contribution : 25.4999 % ||T1||/||T2|| : 1.7093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.282760 | | 1 1 | 3 5 | 223 | | -0.294874 | | 2 2 | 1 1 | 276 | | 0.503573 | | 3 3 | 1 1 | 307 | | 0.503573 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.205197 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.105847 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.282222 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.205197 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.105847 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.104988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.172627 Printed all double excitations greater than 0.100995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9418 % Double Excitation Contribution : 31.0582 % ||T1||/||T2|| : 1.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.646596 | | 1 1 | 2 5 | 222 | | 0.392088 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.136919 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.164988 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.136919 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.213402 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.213402 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.119729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8614 Printed all single excitations greater than 0.166062 Printed all double excitations greater than 0.111460 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= 0.456361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187599 5.104824 2 0.296571 8.070116 3 0.455831 12.403787 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= 0.455831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187601 5.104888 2 0.296562 8.069858 3 0.455842 12.404086 Converged root to diff. -0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.694492407333783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1070 % Double Excitation Contribution : 12.8930 % ||T1||/||T2|| : 2.5993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.643010 | | 3 3 | 1 1 | 307 | | 0.643010 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.180240 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.092824 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.180240 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.092824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.186662 Printed all double excitations greater than 0.071814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6766 % Double Excitation Contribution : 24.3234 % ||T1||/||T2|| : 1.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.280981 | | 1 1 | 3 5 | 223 | | -0.294428 | | 2 2 | 1 1 | 276 | | 0.510303 | | 3 3 | 1 1 | 307 | | 0.510303 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.200931 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.103025 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.270966 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.200931 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.103025 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.106709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.173985 Printed all double excitations greater than 0.098638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2717 % Double Excitation Contribution : 29.7283 % ||T1||/||T2|| : 1.5375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.593880 | | 1 1 | 2 5 | 222 | | 0.490885 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.145240 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.124094 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.145240 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.185898 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.185898 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.198892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8717 Printed all single excitations greater than 0.167656 Printed all double excitations greater than 0.109047 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= 0.296562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189047 5.144221 2 0.294626 8.017169 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= 0.294626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189065 5.144730 2 0.294616 8.016919 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.855717829078088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0209 % Double Excitation Contribution : 11.9791 % ||T1||/||T2|| : 2.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.646529 | | 3 3 | 1 1 | 307 | | 0.646529 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.171007 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.087586 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.171007 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.087586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.187639 Printed all double excitations greater than 0.069222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7580 % Double Excitation Contribution : 19.2420 % ||T1||/||T2|| : 2.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.272467 | | 1 1 | 3 5 | 223 | | -0.291639 | | 2 2 | 1 1 | 276 | | 0.538849 | | 3 3 | 1 1 | 307 | | 0.538849 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.179911 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.089279 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.219255 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.179911 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.089279 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.111717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.179731 Printed all double excitations greater than 0.087731 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189885 5.167029 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189883 5.166968 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.960451635455343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4719 % Double Excitation Contribution : 11.5281 % ||T1||/||T2|| : 2.7703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.648261 | | 3 3 | 1 1 | 307 | | 0.648261 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.166332 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.084869 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.166332 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.084869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.188119 Printed all double excitations greater than 0.067906 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.378124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1452140093 3.9514741995 2 0.1685414894 4.5862472226 3 0.3707267639 10.0879884090 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -113.005120195734008 @@ 1 2 -112.981792715655274 @@ 1 3 -112.779607441141181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2657 % Double Excitation Contribution (+/-): 1.8142 % / 0.9201 % ||T1||/||T2|| : 5.9642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.675327 | | 3 3 | 1 1 | 307 | | 0.675327 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.107576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4468 % Double Excitation Contribution (+/-): 0.2872 % / 3.2660 % ||T1||/||T2|| : 5.2099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.675445 | | 3 3 | 1 1 | 307 | | -0.675445 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.137471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7099 % Double Excitation Contribution (+/-): 0.3863 % / 1.9039 % ||T1||/||T2|| : 6.5319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.782218 | | 1 1 | 3 5 | 223 | | -0.533973 | | 1 1 | 4 5 | 224 | | -0.207380 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.042888 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.042888 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.031981 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.031981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030266 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= 0.370727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145184 3.950648 2 0.168552 4.586537 3 0.370804 10.090096 Converged root to diff. -0.000077 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.779529997872302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2806 % Double Excitation Contribution (+/-): 1.7999 % / 0.9195 % ||T1||/||T2|| : 5.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.675382 | | 3 3 | 1 1 | 307 | | 0.675382 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.107045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4646 % Double Excitation Contribution (+/-): 0.2869 % / 3.2485 % ||T1||/||T2|| : 5.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.675511 | | 3 3 | 1 1 | 307 | | -0.675511 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.136970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196433 Printed all double excitations greater than 0.037605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7119 % Double Excitation Contribution (+/-): 0.3857 % / 1.9024 % ||T1||/||T2|| : 6.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.782238 | | 1 1 | 3 5 | 223 | | -0.533982 | | 1 1 | 4 5 | 224 | | -0.207394 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.042853 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.042853 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.031972 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.031972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030253 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= 0.168552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144547 3.933311 2 0.168848 4.594584 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= 0.168848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144549 3.933380 2 0.168850 4.594640 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.981484276304144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5931 % Double Excitation Contribution (+/-): 1.4951 % / 0.9119 % ||T1||/||T2|| : 6.3676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.676563 | | 3 3 | 1 1 | 307 | | 0.676563 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.094732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8559 % Double Excitation Contribution (+/-): 0.2839 % / 2.8602 % ||T1||/||T2|| : 5.5502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.677010 | | 3 3 | 1 1 | 307 | | -0.677010 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.125006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.035463 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144497 3.931973 Converged root to diff. 0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -113.005836834287905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6202 % Double Excitation Contribution (+/-): 1.4689 % / 0.9110 % ||T1||/||T2|| : 6.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.676664 | | 3 3 | 1 1 | 307 | | 0.676664 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.093615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197606 Printed all double excitations greater than 0.030853 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.424326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2075046358 5.6464883713 2 0.3586255612 9.7586979344 3 0.4180552764 11.3758627482 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.942829569182379 @@ 2 2 -112.791708643785441 @@ 2 3 -112.732278928585899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8300 % Double Excitation Contribution : 9.1700 % ||T1||/||T2|| : 3.1472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.928195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076662 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.102123 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090947 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.190610 Printed all double excitations greater than 0.060564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5571 % Double Excitation Contribution : 62.4429 % ||T1||/||T2|| : 0.7755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.568627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.547015 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.278475 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.342876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9043 Printed all single excitations greater than 0.122568 Printed all double excitations greater than 0.158042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8333 % Double Excitation Contribution : 20.1667 % ||T1||/||T2|| : 1.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.752993 | | 1 2 | 3 1 | 158 | | -0.434880 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.159753 | | 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.093940 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.207903 | | 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.120915 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.174918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.178699 Printed all double excitations greater than 0.089815 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= 0.418055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207549 5.647693 2 0.358907 9.766370 3 0.418092 11.376860 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.732242267215824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8572 % Double Excitation Contribution : 9.1428 % ||T1||/||T2|| : 3.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.928327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076635 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.101877 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090638 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.190638 Printed all double excitations greater than 0.060474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.6608 % Double Excitation Contribution : 62.3392 % ||T1||/||T2|| : 0.7773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.569220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.546339 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.277620 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.342859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9039 Printed all single excitations greater than 0.122737 Printed all double excitations greater than 0.157910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9408 % Double Excitation Contribution : 20.0592 % ||T1||/||T2|| : 1.9963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.753633 | | 1 2 | 3 1 | 158 | | -0.435001 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.159533 | | 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.093750 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.206439 | | 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.120535 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.174187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.178819 Printed all double excitations greater than 0.089575 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= 0.358907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207970 5.659142 2 0.361421 9.834762 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= 0.361421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207951 5.658622 2 0.361319 9.831999 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= 0.361319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207951 5.658644 2 0.361324 9.832127 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.789010184848024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0831 % Double Excitation Contribution : 8.9169 % ||T1||/||T2|| : 3.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.929410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076424 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099790 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088134 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.132434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5232 % Double Excitation Contribution : 61.4768 % ||T1||/||T2|| : 0.7916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.127659 | | 2 1 | 1 4 | 94 | | -0.573857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.540780 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.270164 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.342698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9102 Printed all single excitations greater than 0.124134 Printed all double excitations greater than 0.156814 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209033 5.688069 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209025 5.687864 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.941309054853150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5610 % Double Excitation Contribution : 8.4390 % ||T1||/||T2|| : 3.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.931651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.075897 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.095188 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.082878 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.127804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.191375 Printed all double excitations greater than 0.058100 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.374879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1542583630 4.1975835821 2 0.3153666845 8.5815640181 3 0.3669107964 9.9841506528 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.996075842065792 @@ 2 2 -112.834967520557157 @@ 2 3 -112.783423408580418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8059 % Double Excitation Contribution (+/-): 0.3869 % / 1.8072 % ||T1||/||T2|| : 6.6766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.942972 | | 2 1 | 2 5 | 126 | | 0.205590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039774 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.058730 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.045484 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.035648 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197794 Printed all double excitations greater than 0.029625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2991 % Double Excitation Contribution (+/-): 2.9009 % / 14.8000 % ||T1||/||T2|| : 2.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.832726 | | 2 1 | 2 4 | 95 | | -0.198458 | | 2 1 | 1 5 | 125 | | 0.244950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.150255 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.211796 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.113124 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.231115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.181438 Printed all double excitations greater than 0.084145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1848 % Double Excitation Contribution (+/-): 7.5699 % / 43.2453 % ||T1||/||T2|| : 0.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.356871 | | 1 2 | 3 1 | 158 | | 0.266961 | | 2 1 | 1 4 | 94 | | -0.480271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.402717 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.230407 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.158187 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.405795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.140264 Printed all double excitations greater than 0.142570 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= 0.366911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154334 4.199655 2 0.315610 8.588188 3 0.367234 9.992934 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= 0.367234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154333 4.199606 2 0.315608 8.588119 3 0.367224 9.992683 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.783109866841855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8117 % Double Excitation Contribution (+/-): 0.3858 % / 1.8025 % ||T1||/||T2|| : 6.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.943027 | | 2 1 | 2 5 | 126 | | 0.205664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039676 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.058626 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.045363 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.035604 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4185 % Double Excitation Contribution (+/-): 2.8666 % / 14.7149 % ||T1||/||T2|| : 2.1651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.833636 | | 2 1 | 2 4 | 95 | | -0.198669 | | 2 1 | 1 5 | 125 | | 0.243854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.149275 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.210846 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.113036 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.230494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.181569 Printed all double excitations greater than 0.083861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.5135 % Double Excitation Contribution (+/-): 7.5361 % / 42.9504 % ||T1||/||T2|| : 0.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.362539 | | 1 2 | 3 1 | 158 | | 0.270713 | | 2 1 | 1 4 | 94 | | -0.477085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.400670 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.229881 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.158272 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.404820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.140732 Printed all double excitations greater than 0.142108 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= 0.315608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154810 4.212594 2 0.317082 8.628244 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= 0.317082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154800 4.212323 2 0.317043 8.627183 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.833291046641023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8476 % Double Excitation Contribution (+/-): 0.3795 % / 1.7729 % ||T1||/||T2|| : 6.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.943375 | | 2 1 | 2 5 | 126 | | 0.206183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039055 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.057911 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.044641 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.035307 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1499 % Double Excitation Contribution (+/-): 2.6496 % / 14.2005 % ||T1||/||T2|| : 2.2214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.839172 | | 2 1 | 2 4 | 95 | | -0.199980 | | 2 1 | 1 5 | 125 | | 0.236825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.142922 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.205324 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.112284 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.226460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.182373 Printed all double excitations greater than 0.082098 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156174 4.249707 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156168 4.249555 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.994165945041900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9451 % Double Excitation Contribution (+/-): 0.3625 % / 1.6924 % ||T1||/||T2|| : 6.9039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.944306 | | 2 1 | 2 5 | 126 | | 0.207520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037394 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.056025 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.042598 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.034413 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028670 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.424326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2075046358 5.6464883713 2 0.3586255612 9.7586979344 3 0.4180552764 11.3758627482 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.942829569182393 @@ 3 2 -112.791708643785441 @@ 3 3 -112.732278928585885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8300 % Double Excitation Contribution : 9.1700 % ||T1||/||T2|| : 3.1472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.928195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076662 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134728 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090947 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.102123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.190610 Printed all double excitations greater than 0.060564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5571 % Double Excitation Contribution : 62.4429 % ||T1||/||T2|| : 0.7755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.568627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.278475 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.547015 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.342876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9043 Printed all single excitations greater than 0.122568 Printed all double excitations greater than 0.158042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8333 % Double Excitation Contribution : 20.1667 % ||T1||/||T2|| : 1.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.752993 | | 1 3 | 3 1 | 174 | | -0.434880 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.093940 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.159753 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.174918 | | 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.120915 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.207903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.178699 Printed all double excitations greater than 0.089815 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= 0.418055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207549 5.647693 2 0.358907 9.766370 3 0.418092 11.376860 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.732242267215810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8572 % Double Excitation Contribution : 9.1428 % ||T1||/||T2|| : 3.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.928327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076635 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134495 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090638 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.101877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.190638 Printed all double excitations greater than 0.060474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.6608 % Double Excitation Contribution : 62.3392 % ||T1||/||T2|| : 0.7773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.569220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.277620 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.546339 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.342859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9039 Printed all single excitations greater than 0.122737 Printed all double excitations greater than 0.157910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9408 % Double Excitation Contribution : 20.0592 % ||T1||/||T2|| : 1.9963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.753633 | | 1 3 | 3 1 | 174 | | -0.435001 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.093750 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.159533 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.174187 | | 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.120535 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.206439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.178819 Printed all double excitations greater than 0.089575 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= 0.358907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207970 5.659142 2 0.361421 9.834762 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= 0.361421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207951 5.658622 2 0.361319 9.831999 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= 0.361319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207951 5.658644 2 0.361324 9.832127 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.789010184848038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0831 % Double Excitation Contribution : 8.9169 % ||T1||/||T2|| : 3.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.929410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076424 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.132434 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088134 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.099790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5232 % Double Excitation Contribution : 61.4768 % ||T1||/||T2|| : 0.7916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.127659 | | 3 1 | 1 4 | 94 | | -0.573857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.270164 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.540780 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.342698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9102 Printed all single excitations greater than 0.124134 Printed all double excitations greater than 0.156814 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209033 5.688069 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209025 5.687864 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.941309054853164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5610 % Double Excitation Contribution : 8.4390 % ||T1||/||T2|| : 3.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.931651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.075897 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.127804 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.082878 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.095188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.191375 Printed all double excitations greater than 0.058100 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.374879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1542583630 4.1975835821 2 0.3153666845 8.5815640181 3 0.3669107964 9.9841506528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.996075842065807 @@ 3 2 -112.834967520557157 @@ 3 3 -112.783423408580433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8059 % Double Excitation Contribution (+/-): 0.3869 % / 1.8072 % ||T1||/||T2|| : 6.6766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.942972 | | 3 1 | 2 5 | 126 | | 0.205590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.045484 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.058730 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039207 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039774 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.035648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197794 Printed all double excitations greater than 0.029625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2991 % Double Excitation Contribution (+/-): 2.9009 % / 14.8000 % ||T1||/||T2|| : 2.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.832726 | | 3 1 | 2 4 | 95 | | -0.198458 | | 3 1 | 1 5 | 125 | | 0.244950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.211796 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.150255 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.231115 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.113124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.181438 Printed all double excitations greater than 0.084145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1848 % Double Excitation Contribution (+/-): 7.5699 % / 43.2453 % ||T1||/||T2|| : 0.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.356871 | | 1 3 | 3 1 | 174 | | 0.266961 | | 3 1 | 1 4 | 94 | | -0.480271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.402717 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.230407 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.405795 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.158187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.140264 Printed all double excitations greater than 0.142570 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= 0.366911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154334 4.199655 2 0.315610 8.588188 3 0.367234 9.992934 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= 0.367234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154333 4.199606 2 0.315608 8.588119 3 0.367224 9.992683 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.783109866841869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8117 % Double Excitation Contribution (+/-): 0.3858 % / 1.8025 % ||T1||/||T2|| : 6.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.943027 | | 3 1 | 2 5 | 126 | | 0.205664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.045363 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.058626 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039127 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039676 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.035604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4185 % Double Excitation Contribution (+/-): 2.8666 % / 14.7149 % ||T1||/||T2|| : 2.1651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.833636 | | 3 1 | 2 4 | 95 | | -0.198669 | | 3 1 | 1 5 | 125 | | 0.243854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.210846 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.149275 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.230494 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.113036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.181569 Printed all double excitations greater than 0.083861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.5135 % Double Excitation Contribution (+/-): 7.5361 % / 42.9504 % ||T1||/||T2|| : 0.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.362539 | | 1 3 | 3 1 | 174 | | 0.270713 | | 3 1 | 1 4 | 94 | | -0.477085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.400670 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.229881 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.404820 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.158272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.140732 Printed all double excitations greater than 0.142108 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= 0.315608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154810 4.212594 2 0.317082 8.628244 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= 0.317082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154800 4.212323 2 0.317043 8.627183 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.833291046641037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8476 % Double Excitation Contribution (+/-): 0.3795 % / 1.7729 % ||T1||/||T2|| : 6.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.943375 | | 3 1 | 2 5 | 126 | | 0.206183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.044641 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.057911 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038591 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039055 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.035307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1499 % Double Excitation Contribution (+/-): 2.6496 % / 14.2005 % ||T1||/||T2|| : 2.2214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.839172 | | 3 1 | 2 4 | 95 | | -0.199980 | | 3 1 | 1 5 | 125 | | 0.236825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.205324 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.142922 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.226460 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.112284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.182373 Printed all double excitations greater than 0.082098 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156174 4.249707 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156168 4.249555 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.994165945041914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9451 % Double Excitation Contribution (+/-): 0.3625 % / 1.6924 % ||T1||/||T2|| : 6.9039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.944306 | | 3 1 | 2 5 | 126 | | 0.207520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.042598 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.056025 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037021 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037394 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.034413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028670 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.532497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843988165 5.0177470435 2 0.1867878789 5.0827567373 3 0.4457012473 12.1281478828 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.965935388529559 @@ 4 2 -112.963546326169649 @@ 4 3 -112.704632957736010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5898 % Double Excitation Contribution : 16.4102 % ||T1||/||T2|| : 2.2569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.629599 | | 3 2 | 1 1 | 81 | | -0.629599 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.166033 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.166033 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.166033 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.166033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.182855 Printed all double excitations greater than 0.081019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7495 % Double Excitation Contribution : 19.2505 % ||T1||/||T2|| : 2.0481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.619005 | | 3 2 | 1 1 | 81 | | 0.619005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.172959 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.172959 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.186163 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.186163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.179722 Printed all double excitations greater than 0.087751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3296 % Double Excitation Contribution : 98.6704 % ||T1||/||T2|| : 0.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.041135 | | 3 2 | 1 1 | 81 | | 0.041135 | | 4 1 | 1 5 | 65 | | -0.088878 | | 4 1 | 3 5 | 67 | | -0.033889 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.916095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.023062 Printed all double excitations greater than 0.198666 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= 0.445701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184999 5.034076 2 0.187704 5.107684 3 0.450487 12.258375 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= 0.450487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184965 5.033160 2 0.187655 5.106354 3 0.450236 12.251550 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= 0.450236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184968 5.033249 2 0.187659 5.106455 3 0.450249 12.251909 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.700084837619102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5518 % Double Excitation Contribution : 15.4482 % ||T1||/||T2|| : 2.3395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.633321 | | 3 2 | 1 1 | 81 | | -0.633321 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.159705 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.159705 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.159705 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.159705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.183904 Printed all double excitations greater than 0.078608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6637 % Double Excitation Contribution : 18.3363 % ||T1||/||T2|| : 2.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.622603 | | 3 2 | 1 1 | 81 | | 0.622603 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.167437 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.167437 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.180737 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.180737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.180736 Printed all double excitations greater than 0.085642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3415 % Double Excitation Contribution : 98.6585 % ||T1||/||T2|| : 0.1166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.039048 | | 3 2 | 1 1 | 81 | | 0.039048 | | 4 1 | 1 5 | 65 | | -0.091311 | | 4 1 | 3 5 | 67 | | -0.034420 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.915991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.023164 Printed all double excitations greater than 0.198654 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= 0.187659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186544 5.076110 2 0.189894 5.167290 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= 0.189894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186525 5.075615 2 0.189873 5.166713 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.960460988532418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5696 % Double Excitation Contribution : 13.4304 % ||T1||/||T2|| : 2.5389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.641058 | | 3 2 | 1 1 | 81 | | -0.641058 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.145743 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.145743 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.145743 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.145743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.186086 Printed all double excitations greater than 0.073295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6488 % Double Excitation Contribution : 16.3512 % ||T1||/||T2|| : 2.2618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.630344 | | 3 2 | 1 1 | 81 | | 0.630344 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.155040 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.155040 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.168446 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.168446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.182919 Printed all double excitations greater than 0.080873 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186551 5.076319 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.963782913918948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5852 % Double Excitation Contribution : 13.4148 % ||T1||/||T2|| : 2.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.641115 | | 3 2 | 1 1 | 81 | | -0.641115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.145643 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.145643 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.145643 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.145643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.186102 Printed all double excitations greater than 0.073253 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.506296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1684833612 4.5846654741 2 0.1796926305 4.8896852070 3 0.4004719526 10.8973961679 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.981850843843986 @@ 4 2 -112.970641574570593 @@ 4 3 -112.749862252410765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0502 % Double Excitation Contribution (+/-): 0.2888 % / 3.6610 % ||T1||/||T2|| : 4.9313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.673917 | | 3 2 | 1 1 | 81 | | 0.673916 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.066358 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.066358 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.082475 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.082475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0068 % Double Excitation Contribution (+/-): 0.2996 % / 4.6936 % ||T1||/||T2|| : 4.3620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.671531 | | 3 2 | 1 1 | 81 | | 0.671531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.072435 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.072435 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.095187 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.095187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194943 Printed all double excitations greater than 0.044691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0046 % Double Excitation Contribution (+/-): 6.9733 % / 92.0221 % ||T1||/||T2|| : 0.1007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.069420 | | 3 2 | 1 1 | 81 | | 0.069420 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.237706 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.871030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 Printed all single excitations greater than 0.020046 Printed all double excitations greater than 0.198993 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= 0.400472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168527 4.585848 2 0.180360 4.907834 3 0.406387 11.058356 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= 0.406387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168518 4.585596 2 0.180320 4.906761 3 0.406075 11.049867 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= 0.406075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168514 4.585507 2 0.180317 4.906685 3 0.406092 11.050318 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.744242494377005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3730 % Double Excitation Contribution (+/-): 0.2879 % / 3.3391 % ||T1||/||T2|| : 5.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.675162 | | 3 2 | 1 1 | 81 | | 0.675162 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061822 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.061822 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.077805 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.077805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3575 % Double Excitation Contribution (+/-): 0.2961 % / 4.3464 % ||T1||/||T2|| : 4.5321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.672896 | | 3 2 | 1 1 | 81 | | 0.672896 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.068103 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.068103 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.090907 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.090907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9496 % Double Excitation Contribution (+/-): 7.0507 % / 91.9997 % ||T1||/||T2|| : 0.0979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.067428 | | 3 2 | 1 1 | 81 | | 0.067428 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.239108 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.870429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9077 Printed all single excitations greater than 0.019490 Printed all double excitations greater than 0.199048 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= 0.180317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168828 4.594035 2 0.181587 4.941234 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= 0.181587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168837 4.594282 2 0.181595 4.941454 Converged root to diff. -0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.968739108648222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8380 % Double Excitation Contribution (+/-): 0.2841 % / 2.8779 % ||T1||/||T2|| : 5.5340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.676942 | | 3 2 | 1 1 | 81 | | 0.676942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.054960 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.054960 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.070611 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8817 % Double Excitation Contribution (+/-): 0.2891 % / 3.8293 % ||T1||/||T2|| : 4.8251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.674922 | | 3 2 | 1 1 | 81 | | 0.674922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061447 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.061447 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.084086 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.084086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040587 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168846 4.594522 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.981488625197073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8545 % Double Excitation Contribution (+/-): 0.2837 % / 2.8617 % ||T1||/||T2|| : 5.5490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.677004 | | 3 2 | 1 1 | 81 | | 0.677004 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.054700 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.054700 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.070361 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035471 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6069279196 Total MP2 energy: -113.1194275445 Total CC2 energy: -113.1648382696 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2199439 | 5.98498 | 48272.099 | 92.61 | | ^1A1 | 2 | 0.2674478 | 7.27762 | 58698.008 | 87.56 | | ^1A1 | 3 | 0.4619482 | 12.57025 | 101385.916 | 92.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1622941 | 4.41625 | 35619.431 | 98.05 | | ^3A1 | 2 | 0.1879283 | 5.11379 | 41245.484 | 97.69 | | ^3A1 | 3 | 0.3899696 | 10.61161 | 85588.433 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2217855 | 6.03509 | 48676.289 | 93.20 | | ^1B1 | 2 | 0.4271489 | 11.62331 | 93748.347 | 89.57 | | ^1B1 | 3 | 0.4479949 | 12.19056 | 98323.511 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1732355 | 4.71398 | 38020.808 | 98.50 | | ^3B1 | 2 | 0.3488388 | 9.49239 | 76561.265 | 96.87 | | ^3B1 | 3 | 0.4125527 | 11.22613 | 90544.847 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2217855 | 6.03509 | 48676.289 | 93.20 | | ^1B2 | 2 | 0.4271489 | 11.62331 | 93748.347 | 89.57 | | ^1B2 | 3 | 0.4479949 | 12.19056 | 98323.511 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1732355 | 4.71398 | 38020.808 | 98.50 | | ^3B2 | 2 | 0.3488388 | 9.49239 | 76561.265 | 96.87 | | ^3B2 | 3 | 0.4125527 | 11.22613 | 90544.847 | 97.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2092394 | 5.69369 | 45922.745 | 91.32 | | ^1A2 | 2 | 0.2199455 | 5.98502 | 48272.460 | 89.78 | | ^1A2 | 3 | 0.5293776 | 14.40510 | 116184.959 | 88.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1879246 | 5.11369 | 41244.687 | 97.69 | | ^3A2 | 2 | 0.2077002 | 5.65181 | 45584.916 | 97.17 | | ^3A2 | 3 | 0.5304155 | 14.43334 | 116412.756 | 96.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9448944000 2 ^1A1 -112.8973904647 3 ^1A1 -112.7028900401 1 ^3A1 -113.0025441992 2 ^3A1 -112.9769100160 3 ^3A1 -112.7748686716 1 ^1B1 -112.9430527773 2 ^1B1 -112.7376893651 3 ^1B1 -112.7168433857 1 ^3B1 -112.9916027200 2 ^3B1 -112.8159994767 3 ^3B1 -112.7522855890 1 ^1B2 -112.9430527773 2 ^1B2 -112.7376893651 3 ^1B2 -112.7168433857 1 ^3B2 -112.9916027200 2 ^3B2 -112.8159994767 3 ^3B2 -112.7522855890 1 ^1A2 -112.9555988472 2 ^1A2 -112.9448927545 3 ^1A2 -112.6354606409 1 ^3A2 -112.9769136482 2 ^3A2 -112.9571381099 3 ^3A2 -112.6344227218 Total SCF energy: -112.6069279196 Total RSTAR energy: -113.1648382696 Total CCSD energy: -113.1002123472 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1763395 | 4.79844 | 38702.056 | 92.01 | | ^1A1 | 2 | 0.2951464 | 8.03134 | 64777.157 | 91.59 | | ^1A1 | 3 | 0.4794613 | 13.04681 | 105229.595 | 91.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1244436 | 3.38628 | 27312.223 | 98.46 | | ^3A1 | 2 | 0.1513328 | 4.11797 | 33213.710 | 98.05 | | ^3A1 | 3 | 0.3781239 | 10.28927 | 82988.605 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2043018 | 5.55934 | 44839.068 | 94.04 | | ^1B1 | 2 | 0.3978006 | 10.82471 | 87307.148 | 83.22 | | ^1B1 | 3 | 0.4243264 | 11.54651 | 93128.886 | 77.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1513922 | 4.11959 | 33226.750 | 98.66 | | ^3B1 | 2 | 0.3347183 | 9.10815 | 73462.174 | 96.31 | | ^3B1 | 3 | 0.3748791 | 10.20098 | 82276.459 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2043018 | 5.55934 | 44839.068 | 94.04 | | ^1B2 | 2 | 0.3978006 | 10.82471 | 87307.148 | 83.22 | | ^1B2 | 3 | 0.4243264 | 11.54651 | 93128.886 | 77.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1513922 | 4.11959 | 33226.750 | 98.66 | | ^3B2 | 2 | 0.3347183 | 9.10815 | 73462.174 | 96.31 | | ^3B2 | 3 | 0.3748791 | 10.20098 | 82276.459 | 97.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1729592 | 4.70646 | 37960.164 | 91.64 | | ^1A2 | 2 | 0.1763402 | 4.79846 | 38702.205 | 88.84 | | ^1A2 | 3 | 0.5324969 | 14.48998 | 116869.568 | 91.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1513326 | 4.11797 | 33213.676 | 98.05 | | ^3A2 | 2 | 0.1670434 | 4.54548 | 36661.799 | 97.33 | | ^3A2 | 3 | 0.5062965 | 13.77703 | 111119.227 | 0.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9238728029 2 ^1A1 -112.8050658983 3 ^1A1 -112.6207510290 1 ^3A1 -112.9757687034 2 ^3A1 -112.9488795502 3 ^3A1 -112.7220884372 1 ^1B1 -112.8959105189 2 ^1B1 -112.7024117065 3 ^1B1 -112.6758859183 1 ^3B1 -112.9488201337 2 ^3B1 -112.7654940509 3 ^3B1 -112.7253332111 1 ^1B2 -112.8959105189 2 ^1B2 -112.7024117065 3 ^1B2 -112.6758859183 1 ^3B2 -112.9488201337 2 ^3B2 -112.7654940509 3 ^3B2 -112.7253332111 1 ^1A2 -112.9272531112 2 ^1A2 -112.9238721248 3 ^1A2 -112.5677154081 1 ^3A2 -112.9488797051 2 ^3A2 -112.9331688989 3 ^3A2 -112.5939158912 Total SCF energy: -112.6069279196 Total RSTAR energy: -113.1002123472 Total CC3 energy: -113.1503342050 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1898826 | 5.16697 | 41674.407 | 88.47 | | ^1A1 | 2 | 0.2946164 | 8.01692 | 64660.820 | 80.76 | | ^1A1 | 3 | 0.4558418 | 12.40409 | 100045.710 | 70.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1444974 | 3.93197 | 31713.507 | 97.62 | | ^3A1 | 2 | 0.1688499 | 4.59464 | 37058.276 | 96.86 | | ^3A1 | 3 | 0.3708042 | 10.09010 | 81382.116 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2090252 | 5.68786 | 45875.717 | 91.56 | | ^1B1 | 2 | 0.3613240 | 9.83213 | 79301.455 | 38.52 | | ^1B1 | 3 | 0.4180919 | 11.37686 | 91760.573 | 79.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1561683 | 4.24955 | 34274.971 | 97.95 | | ^3B1 | 2 | 0.3170432 | 8.62718 | 69582.930 | 83.15 | | ^3B1 | 3 | 0.3672243 | 9.99268 | 80596.426 | 49.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2090252 | 5.68786 | 45875.717 | 91.56 | | ^1B2 | 2 | 0.3613240 | 9.83213 | 79301.455 | 38.52 | | ^1B2 | 3 | 0.4180919 | 11.37686 | 91760.573 | 79.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1561683 | 4.24955 | 34274.971 | 97.95 | | ^3B2 | 2 | 0.3170432 | 8.62718 | 69582.930 | 83.15 | | ^3B2 | 3 | 0.3672243 | 9.99268 | 80596.426 | 49.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1865513 | 5.07632 | 40943.275 | 86.59 | | ^1A2 | 2 | 0.1898732 | 5.16671 | 41672.354 | 83.65 | | ^1A2 | 3 | 0.4502494 | 12.25191 | 98818.313 | 1.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1688456 | 4.59452 | 37057.321 | 96.85 | | ^3A2 | 2 | 0.1815951 | 4.94145 | 39855.516 | 95.88 | | ^3A2 | 3 | 0.4060917 | 11.05032 | 89126.828 | 0.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9604516355 2 ^1A1 -112.8557178291 3 ^1A1 -112.6944924073 1 ^3A1 -113.0058368343 2 ^3A1 -112.9814842763 3 ^3A1 -112.7795299979 1 ^1B1 -112.9413090549 2 ^1B1 -112.7890101848 3 ^1B1 -112.7322422672 1 ^3B1 -112.9941659450 2 ^3B1 -112.8332910466 3 ^3B1 -112.7831098668 1 ^1B2 -112.9413090549 2 ^1B2 -112.7890101848 3 ^1B2 -112.7322422672 1 ^3B2 -112.9941659450 2 ^3B2 -112.8332910466 3 ^3B2 -112.7831098668 1 ^1A2 -112.9637829139 2 ^1A2 -112.9604609885 3 ^1A2 -112.7000848376 1 ^3A2 -112.9814886252 2 ^3A2 -112.9687391086 3 ^3A2 -112.7442424944 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 163026.694 41762.565 Date and time (Linux) : Thu Jan 23 01:44:09 2020 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 45 hours 17 minutes 14 seconds Total wall time used in DALTON: 11 hours 36 minutes 5 seconds Date and time (Linux) : Thu Jan 23 01:44:09 2020 Host name : nazare066.cluster