************************************************************************ *************** 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) : Thu Jan 16 09:13:18 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 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-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 ---------------------------- 17 : 0.00000000 0.00000000 0.05322524 Isotope 1 1 : 0.00000000 0.00000000 -1.84677476 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8467747550 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.990273 0.000000 1.000000 0.000000 IC 0.990273 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 510343.13 MHz ( 17.023214 cm-1) @ Nuclear repulsion energy : 8.947368421053 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -0.94194559 -2.39418673 -7.98614729 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.884545 -10.696354 -8.074059 -2.564208 -0.685198 -0.263259 -0.222224 -0.069961 -0.016340 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 09:13:19 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 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 ) @ 1 -459.867121612 1.73D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002279 @ MULPOP H 0.23; Cl -0.23; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.022437081 3.60D-01 -1.55D-01 5 2 2 0 Virial theorem: -V/T = 1.997538 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.031664326 9.44D-02 -9.23D-03 5 2 2 0 Virial theorem: -V/T = 1.998664 @ MULPOP H 0.14; Cl -0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.032579105 2.09D-02 -9.15D-04 5 2 2 0 Virial theorem: -V/T = 1.998420 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 5 -460.032645000 2.58D-03 -6.59D-05 5 2 2 0 Virial theorem: -V/T = 1.998429 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 6 -460.032645968 3.69D-04 -9.68D-07 5 2 2 0 Virial theorem: -V/T = 1.998432 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 7 -460.032645987 9.41D-05 -1.92D-08 5 2 2 0 Virial theorem: -V/T = 1.998432 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 8 -460.032645989 2.80D-05 -1.40D-09 5 2 2 0 Virial theorem: -V/T = 1.998432 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 9 -460.032645989 3.05D-06 -1.06D-10 5 2 2 0 Virial theorem: -V/T = 1.998432 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 10 -460.032645989 4.08D-07 -1.02D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.032645988726 4.08D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82889430 -10.56563456 -8.03476946 -1.18663937 -0.67735368 0.15204744 0.31921569 0.39726506 0.61460697 0.65218119 0.99651765 1.44623426 1.60873474 1.77329789 2.22971446 2.33622956 2.41710828 2.53321148 3.61956146 3.80112568 4.16434832 4.56519505 5.31086042 5.87567433 8.36652593 2 B1 -8.02912191 -0.48345345 0.42942917 0.57601612 1.16773633 1.73019675 2.16840767 2.40116357 2.71376431 4.02574932 4.37931759 4.93837842 3 B2 -8.02912191 -0.48345345 0.42942917 0.57601612 1.16773633 1.73019675 2.16840767 2.40116357 2.71376431 4.02574932 4.37931759 4.93837842 4 A2 0.65218119 2.22971446 2.33622956 3.80112568 E(LUMO) : 0.15204744 au (symmetry 1) - E(HOMO) : -0.48345345 au (symmetry 2) ------------------------------------------ gap : 0.63550089 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.113 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.032645988726 @ Nuclear repulsion: 8.947368421053 @ Electronic energy: -468.980014409779 @ Final gradient norm: 0.000000407633 Date and time (Linux) : Thu Jan 16 09:13:19 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0015 -0.0046 0.6288 -0.6971 0.2735 0.0235 2 H :s 0.0001 0.0020 0.0021 -0.2075 0.1125 0.0672 1.9649 3 H :s 0.0000 -0.0001 0.0013 -0.2294 0.2316 2.6801 0.2641 4 H :pz 0.0000 0.0001 -0.0007 0.0199 -0.0140 0.0032 0.0242 5 H :pz 0.0000 0.0007 -0.0004 0.0081 -0.0025 0.2756 0.1706 6 H :dxx -0.0000 0.0001 0.0002 0.0001 0.0028 0.0191 -0.0639 7 H :dyy -0.0000 0.0001 0.0002 0.0001 0.0028 0.0191 -0.0639 8 H :dzz 0.0000 0.0002 -0.0003 0.0035 0.0011 0.0433 -0.0513 9 Cl :s 1.0000 0.0007 0.0002 -0.0030 0.0006 0.0122 0.0008 10 Cl :s -0.0002 -0.9947 0.0056 -0.0305 0.0113 0.0646 0.0008 11 Cl :s -0.0006 0.0093 -0.0016 0.8331 0.3936 -0.1493 -0.1097 12 Cl :s -0.0000 -0.0061 -0.0014 0.0116 -0.0147 0.2367 0.0737 13 Cl :s 0.0002 0.0041 0.0017 -0.0606 0.1970 -3.0688 -1.5911 14 Cl :pz -0.0000 0.0056 1.0064 0.0294 -0.0499 -0.0686 -0.1627 15 Cl :pz 0.0002 0.0049 0.0255 -0.1466 0.6830 -0.0169 -0.5622 16 Cl :pz -0.0000 -0.0007 -0.0089 -0.0214 0.0512 0.1683 0.2777 17 Cl :pz -0.0001 -0.0022 -0.0118 0.0395 -0.0736 1.1893 1.8740 18 Cl :dxx 0.0001 -0.0009 0.0004 -0.0039 0.0133 0.0274 -0.0345 19 Cl :dyy 0.0001 -0.0009 0.0004 -0.0039 0.0133 0.0274 -0.0345 20 Cl :dzz 0.0001 -0.0017 -0.0002 0.0214 -0.0336 0.0177 0.0897 21 Cl :dxx 0.0000 -0.0022 -0.0001 0.0021 0.0023 0.2341 0.0468 22 Cl :dyy 0.0000 -0.0022 -0.0001 0.0021 0.0023 0.2341 0.0468 23 Cl :dzz 0.0000 -0.0023 -0.0002 0.0153 -0.0324 0.1081 0.0460 24 Cl :fxxz -0.0000 -0.0004 -0.0022 0.0021 -0.0016 0.0241 0.0501 25 Cl :fyyz -0.0000 -0.0004 -0.0022 0.0021 -0.0016 0.0241 0.0501 26 Cl :fzzz -0.0000 -0.0001 -0.0018 -0.0026 0.0069 0.0432 0.0543 Orbital 8 9 10 11 12 13 14 1 H :s -0.0420 -0.0765 0.0000 -1.0119 0.7399 4.4148 -2.3141 2 H :s -0.4190 -1.5400 -0.0000 3.8982 3.4740 -4.9327 -2.2372 3 H :s -1.0865 -3.2809 0.0000 0.1694 -1.2118 -1.6288 -1.0133 4 H :pz -0.0015 -0.0930 -0.0000 0.0687 0.0182 -0.0528 0.0096 5 H :pz -0.0144 -1.2163 -0.0000 -0.2996 1.6283 -0.8549 -2.6325 6 H :dxx 0.0135 -0.0063 -0.0005 -0.0859 0.0360 0.3141 -0.1015 7 H :dyy 0.0135 -0.0063 0.0005 -0.0859 0.0360 0.3141 -0.1015 8 H :dzz 0.0188 -0.0984 -0.0000 -0.1129 0.0997 0.2015 -0.2265 9 Cl :s -0.0323 -0.0157 0.0000 -0.0061 0.0670 0.0456 0.1799 10 Cl :s -0.1284 -0.0627 0.0000 -0.0687 0.7967 0.2803 1.3675 11 Cl :s -0.4301 -0.4252 0.0000 -0.2490 2.7219 0.4759 3.4391 12 Cl :s -1.3884 -1.1736 -0.0000 0.3329 -3.1283 0.0861 -0.8168 13 Cl :s 6.9871 8.8978 -0.0000 -2.3020 7.0139 0.4935 4.6243 14 Cl :pz -0.6631 0.2729 -0.0000 0.3912 0.9273 1.9525 0.6194 15 Cl :pz -2.7157 1.4702 -0.0000 1.5119 3.6293 6.3573 1.3059 16 Cl :pz 0.9282 -0.6104 0.0000 -0.5142 -0.8306 -3.1689 -1.7216 17 Cl :pz 1.0637 -3.1438 0.0000 0.5910 -1.2318 -3.1302 -2.1903 18 Cl :dxx -0.2008 -0.1910 -0.0814 0.0994 -0.5457 -0.0535 -0.1109 19 Cl :dyy -0.2008 -0.1910 0.0814 0.0994 -0.5457 -0.0535 -0.1109 20 Cl :dzz -0.2525 -0.0617 0.0000 -0.0350 -0.5024 0.2196 -0.1518 21 Cl :dxx -1.0102 -1.1097 -0.4469 0.5519 -2.0874 0.1571 -1.0205 22 Cl :dyy -1.0102 -1.1097 0.4469 0.5519 -2.0874 0.1571 -1.0205 23 Cl :dzz -1.0833 -0.3614 0.0000 -0.5659 -3.1034 -0.3394 0.2191 24 Cl :fxxz 0.1006 -0.0884 0.0055 -0.0415 0.0261 -0.3159 -0.3650 25 Cl :fyyz 0.1006 -0.0884 -0.0055 -0.0415 0.0261 -0.3159 -0.3650 26 Cl :fzzz 0.0984 -0.1645 0.0000 -0.0045 0.0705 -0.4701 -0.3619 Orbital 15 6 H :dxx -0.0267 7 H :dyy 0.0267 18 Cl :dxx -0.6132 19 Cl :dyy 0.6132 21 Cl :dxx 0.4380 22 Cl :dyy -0.4380 24 Cl :fxxz 0.0433 25 Cl :fyyz -0.0433 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0109 -0.0024 0.0261 -0.0854 -0.0056 0.1817 2 H :px -0.0001 -0.0289 0.0761 -0.4544 1.8659 -0.1807 0.0899 3 H :dxz -0.0001 -0.0043 0.0141 -0.0034 0.1141 0.0068 0.0995 4 Cl :px 1.0058 0.0129 1.2604 0.2295 -0.4373 3.9364 0.0719 5 Cl :px 0.0195 -0.9304 4.9564 0.8905 -1.6272 12.4565 0.1988 6 Cl :px -0.0082 -0.0160 -1.7692 -0.3120 0.5467 -6.0656 -0.1290 7 Cl :px -0.0092 -0.0371 -3.3715 -0.3010 0.1738 -5.4538 -0.1020 8 Cl :dxz -0.0006 0.0094 -0.0147 0.1694 0.1074 0.0151 -1.1060 9 Cl :dxz 0.0002 0.0107 0.0050 0.5947 1.2792 -0.1281 0.9387 10 Cl :fxxx -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585 11 Cl :fxyy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585 12 Cl :fxzz -0.0013 -0.0052 -0.2026 -0.0255 -0.0288 -0.7461 0.1011 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.1018 1.1214 -0.3428 0.7882 2 H :px -0.0000 1.3017 -1.0446 0.3927 1.0856 3 H :dxz 0.0000 0.1907 -0.5861 0.1504 1.5905 4 Cl :px 0.0000 -0.6171 -0.6332 -2.9763 -0.0005 5 Cl :px 0.0000 -1.9936 -2.7127 -12.2616 -0.0218 6 Cl :px -0.0000 0.8800 0.8850 3.7410 -0.2120 7 Cl :px -0.0000 0.5234 1.2965 4.8757 -0.1406 8 Cl :dxz 0.0000 -0.4187 -0.0121 -0.0238 0.7546 9 Cl :dxz -0.0000 1.0830 -0.3339 0.1618 0.7978 10 Cl :fxxx -0.2041 0.2448 0.3028 1.0383 0.0204 11 Cl :fxyy 0.6124 0.2448 0.3028 1.0383 0.0204 12 Cl :fxzz -0.0000 -0.6986 0.1874 1.0388 -0.8330 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0109 -0.0024 0.0261 -0.0854 -0.0056 0.1817 2 H :py -0.0001 -0.0289 0.0761 -0.4544 1.8659 -0.1807 0.0899 3 H :dyz -0.0001 -0.0043 0.0141 -0.0034 0.1141 0.0068 0.0995 4 Cl :py 1.0058 0.0129 1.2604 0.2295 -0.4373 3.9364 0.0719 5 Cl :py 0.0195 -0.9304 4.9564 0.8905 -1.6272 12.4565 0.1988 6 Cl :py -0.0082 -0.0160 -1.7692 -0.3120 0.5467 -6.0656 -0.1290 7 Cl :py -0.0092 -0.0371 -3.3715 -0.3010 0.1738 -5.4538 -0.1020 8 Cl :dyz -0.0006 0.0094 -0.0147 0.1694 0.1074 0.0151 -1.1060 9 Cl :dyz 0.0002 0.0107 0.0050 0.5947 1.2792 -0.1281 0.9387 10 Cl :fxxy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585 11 Cl :fyyy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585 12 Cl :fyzz -0.0013 -0.0052 -0.2026 -0.0255 -0.0288 -0.7461 0.1011 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.1018 1.1214 -0.3428 0.7882 2 H :py -0.0000 1.3017 -1.0446 0.3927 1.0856 3 H :dyz 0.0000 0.1907 -0.5861 0.1504 1.5905 4 Cl :py 0.0000 -0.6171 -0.6332 -2.9763 -0.0005 5 Cl :py 0.0000 -1.9936 -2.7127 -12.2616 -0.0218 6 Cl :py -0.0000 0.8800 0.8850 3.7410 -0.2120 7 Cl :py -0.0000 0.5234 1.2965 4.8757 -0.1406 8 Cl :dyz 0.0000 -0.4187 -0.0121 -0.0238 0.7546 9 Cl :dyz -0.0000 1.0830 -0.3339 0.1618 0.7978 10 Cl :fxxy 0.6124 0.2448 0.3028 1.0383 0.0204 11 Cl :fyyy -0.2041 0.2448 0.3028 1.0383 0.0204 12 Cl :fyzz -0.0000 -0.6986 0.1874 1.0388 -0.8330 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0010 -0.0534 -0.1772 1.1052 2 Cl :dxy 0.1629 -1.2265 0.1454 -0.0562 3 Cl :dxy 0.8938 0.8760 -0.0493 -0.2179 4 Cl :fxyz -0.0111 0.0866 0.9122 0.5902 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:13:19 2020 Host name : nazare094.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 : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.2781910946791868 Iter. 1: Coupled cluster CC2 energy : -460.2781769251471928 Iter. 2: Coupled cluster CC2 energy : -460.2789450406751826 Iter. 3: Coupled cluster CC2 energy : -460.2789693226593499 Iter. 4: Coupled cluster CC2 energy : -460.2789477159321336 Iter. 5: Coupled cluster CC2 energy : -460.2789494934671666 Iter. 6: Coupled cluster CC2 energy : -460.2789497325434809 Iter. 7: Coupled cluster CC2 energy : -460.2789496419553075 Iter. 8: Coupled cluster CC2 energy : -460.2789496406501826 CC2 energy converged to within 0.10D-07 is -460.278949640650 Final 2-norm of the CC vector function: 5.60785146D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0326459887 Total MP2 energy: -460.2781910947 Total CC2 energy: -460.2789496407 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5504160573 14.9775828098 2 0.6156302481 16.7521512111 3 0.6526001536 17.7581535161 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.728533583377896 @@ 1 2 -459.663319392593621 @@ 1 3 -459.626349487014295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5803 % Double Excitation Contribution : 3.4197 % ||T1||/||T2|| : 5.3144 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 | 85 | | 0.958627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.060995 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.042138 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.053961 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.042138 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.053961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9374 % Double Excitation Contribution : 2.0626 % ||T1||/||T2|| : 6.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.698262 | | 3 3 | 1 2 | 136 | | 0.698262 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042222 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2127 % Double Excitation Contribution : 2.7873 % ||T1||/||T2|| : 5.9057 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 | 86 | | -0.788973 | | 2 2 | 1 2 | 116 | | 0.218001 | | 2 2 | 2 2 | 117 | | -0.323739 | | 3 3 | 1 2 | 136 | | 0.218001 | | 3 3 | 2 2 | 137 | | -0.323739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.034707 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.037342 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.037342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033391 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5131482584 13.9634744164 2 0.5683485366 15.4655503945 3 0.5834406474 15.8762276188 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.765801382234258 @@ 1 2 -459.710601104055286 @@ 1 3 -459.695508993296983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1603 % Double Excitation Contribution (+/-): 0.2282 % / 0.6116 % ||T1||/||T2|| : 10.8666 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 | 85 | | 0.852879 | | 1 1 | 2 5 | 86 | | 0.393411 | | 1 1 | 4 5 | 88 | | 0.240979 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.021681 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.021681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5128 % Double Excitation Contribution (+/-): 0.1955 % / 0.2917 % ||T1||/||T2|| : 14.2921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.685964 | | 3 3 | 1 2 | 136 | | 0.685964 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3931 % Double Excitation Contribution (+/-): 0.1630 % / 0.4438 % ||T1||/||T2|| : 12.7978 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 | 85 | | 0.346475 | | 1 1 | 2 5 | 86 | | -0.380465 | | 1 1 | 3 5 | 87 | | 0.216932 | | 2 2 | 2 2 | 117 | | 0.575072 | | 3 3 | 2 2 | 137 | | 0.575072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005084 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.007084 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.005148 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006114 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.003740 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.004263 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.005231 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.003357 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.004664 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.003195 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.004951 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.010171 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.005804 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.008580 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.004332 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005363 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005305 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005106 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.004033 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006606 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.011786 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004137 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.004268 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.004762 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004626 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.008819 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.013051 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.007669 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (+) 7106 | 0.003363 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004532 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.007675 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.004945 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.005810 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005007 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.006754 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.003691 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.004538 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.003702 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004839 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004012 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004066 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | -0.003435 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | 0.003781 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005767 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005305 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005106 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.004033 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006606 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.011786 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004137 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.004268 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.004762 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004626 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.008819 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.013051 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.007669 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (+) 9676 | 0.003363 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004532 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.007675 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.004945 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.005810 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005007 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.006754 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.003691 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.004538 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.003702 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004839 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004012 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004066 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | 0.003435 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | 0.003781 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005767 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007936 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005624 | | 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | -0.003535 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005624 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.003701 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006360 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (-) 9570 | -0.003170 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003770 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006360 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (-) 9434 | 0.003170 | | 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | -0.003535 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003770 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007936 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003481 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004360 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.003354 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.003913 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.003393 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.006874 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.011459 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.003125 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.004675 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004514 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.006307 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.003313 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004626 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.011459 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.003435 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.004675 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.006307 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.003919 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.003919 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008364 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008364 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003481 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004360 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.003354 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.003913 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.003393 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004626 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.011459 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.003435 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.004675 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.006307 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.006874 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.011459 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.003125 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.004675 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004514 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.006307 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.003313 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.003919 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.003919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.003116 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3731868187 10.1549299048 2 0.4800453700 13.0626990004 3 0.5792829015 15.7630895980 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.905762821986116 @@ 2 2 -459.798904270681362 @@ 2 3 -459.699666739186625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1328 % Double Excitation Contribution : 2.8672 % ||T1||/||T2|| : 5.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.961892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.066013 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.052958 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.040138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6044 % Double Excitation Contribution : 2.3956 % ||T1||/||T2|| : 6.3831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.918756 | | 1 2 | 3 2 | 74 | | -0.269832 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.032976 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.047361 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.032362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2182 % Double Excitation Contribution : 2.7818 % ||T1||/||T2|| : 5.9117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.284101 | | 1 2 | 3 2 | 74 | | 0.936687 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.065332 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.044591 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | -0.034297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197199 Printed all double excitations greater than 0.033357 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3567053284 9.7064457410 2 0.4422663065 12.0346783903 3 0.5640443878 15.3484285484 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.922244312245368 @@ 2 2 -459.836683334113900 @@ 2 3 -459.714905252833262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1581 % Double Excitation Contribution (+/-): 0.2281 % / 0.6139 % ||T1||/||T2|| : 10.8523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.935448 | | 1 2 | 2 2 | 73 | | 0.260872 | | 1 2 | 4 2 | 75 | | 0.206886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.029421 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.021309 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024656 | | 1 1 2 1 | 11 20 2 5 | 82 104 | (-) 10382 | 0.018622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3781 % Double Excitation Contribution (+/-): 0.1556 % / 0.4663 % ||T1||/||T2|| : 12.6411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.275880 | | 1 2 | 2 2 | 73 | | 0.872756 | | 1 2 | 3 2 | 74 | | -0.349539 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.016316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2148 % Double Excitation Contribution (+/-): 0.2025 % / 0.5827 % ||T1||/||T2|| : 11.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.355174 | | 1 2 | 3 2 | 74 | | 0.919766 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.022379 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.021881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017722 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3731868187 10.1549299048 2 0.4800453700 13.0626990004 3 0.5792829015 15.7630895980 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.905762821986116 @@ 3 2 -459.798904270681362 @@ 3 3 -459.699666739186625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1328 % Double Excitation Contribution : 2.8672 % ||T1||/||T2|| : 5.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.961892 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.040138 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.052958 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.066013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6044 % Double Excitation Contribution : 2.3956 % ||T1||/||T2|| : 6.3831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.918756 | | 1 3 | 3 2 | 82 | | -0.269832 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.032362 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.047361 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.032976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2182 % Double Excitation Contribution : 2.7818 % ||T1||/||T2|| : 5.9117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.284101 | | 1 3 | 3 2 | 82 | | 0.936687 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | -0.034297 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.044591 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.065332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197199 Printed all double excitations greater than 0.033357 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3567053284 9.7064457410 2 0.4422663065 12.0346783903 3 0.5640443878 15.3484285484 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.922244312245368 @@ 3 2 -459.836683334113900 @@ 3 3 -459.714905252833262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1581 % Double Excitation Contribution (+/-): 0.2281 % / 0.6139 % ||T1||/||T2|| : 10.8523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.935448 | | 1 3 | 2 2 | 81 | | 0.260872 | | 1 3 | 4 2 | 83 | | 0.206886 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | (-) 11542 | 0.018622 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024656 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.029421 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.021309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3781 % Double Excitation Contribution (+/-): 0.1556 % / 0.4663 % ||T1||/||T2|| : 12.6411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.275880 | | 1 3 | 2 2 | 81 | | 0.872756 | | 1 3 | 3 2 | 82 | | -0.349539 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.016316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2148 % Double Excitation Contribution (+/-): 0.2025 % / 0.5827 % ||T1||/||T2|| : 11.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.355174 | | 1 3 | 3 2 | 82 | | 0.919766 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.021881 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.022379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017722 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6156304886 16.7521577568 2 0.6185514792 16.8316419541 3 0.6569216871 17.8757484247 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.663319152043528 @@ 4 2 -459.660398161451894 @@ 4 3 -459.622027953505835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5193 % Double Excitation Contribution : 2.4807 % ||T1||/||T2|| : 6.2699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696772 | | 3 2 | 1 2 | 31 | | 0.696768 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044924 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039334 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044924 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6434 % Double Excitation Contribution : 2.3566 % ||T1||/||T2|| : 6.4370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696566 | | 3 2 | 1 2 | 31 | | -0.696564 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036859 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036859 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036859 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8791 % Double Excitation Contribution : 2.1209 % ||T1||/||T2|| : 6.7933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.697345 | | 3 2 | 2 2 | 32 | | 0.697340 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.029202 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.029202 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.029202 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.029203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029127 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5963451976 16.2273782925 2 0.6202974719 16.8791528330 3 0.6255189029 17.0212351967 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.682604443093737 @@ 4 2 -459.658652168724643 @@ 4 3 -459.653430737775466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3545 % Double Excitation Contribution (+/-): 0.1628 % / 0.4827 % ||T1||/||T2|| : 12.4068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.701246 | | 3 2 | 1 2 | 31 | | 0.701246 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016975 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2550 % Double Excitation Contribution (+/-): 0.1632 % / 0.5818 % ||T1||/||T2|| : 11.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.702718 | | 3 2 | 1 2 | 31 | | 0.702718 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021465 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5074 % Double Excitation Contribution (+/-): 0.1136 % / 0.3790 % ||T1||/||T2|| : 14.2127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.698744 | | 3 2 | 2 2 | 32 | | 0.698742 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004298 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004298 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005447 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005447 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005440 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.007206 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004967 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.013510 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003345 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.003115 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | 0.004463 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | -0.003298 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | -0.005004 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003444 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003689 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.006635 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.007091 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004967 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.013510 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003689 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.006635 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003345 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.007091 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005440 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.003115 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.007206 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | 0.004463 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | 0.003298 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | 0.005005 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003444 | | 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | 0.003249 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004778 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003443 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004640 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003443 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.003641 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.003774 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.004234 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.003641 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.003942 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.003774 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.003004 | | 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | 0.006357 | | 1 1 3 2 | 3 13 2 2 | 82 84 | (-) 8382 | 0.003580 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004641 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.003004 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | -0.006176 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | 0.006357 | | 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | -0.003249 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004689 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (-) 8976 | -0.003581 | | 1 1 3 2 | 19 19 1 2 | 77 90 | (+) 8977 | -0.002818 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004778 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.004920 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006200 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007988 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.003548 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.003032 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005566 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006023 | | 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | 0.002834 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006021 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003489 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | 0.004152 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003210 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.005328 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005431 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003785 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.004771 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003605 | | 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | 0.003652 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | 0.003158 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.004487 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007737 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004625 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003360 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003503 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.002992 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004977 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004323 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.002916 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.003110 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005105 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.008887 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.003102 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003583 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004155 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.003935 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.004768 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.006147 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003708 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004831 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003752 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005942 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | 0.003103 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003210 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.003110 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005105 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.004920 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006200 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.007988 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004323 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.005328 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005431 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.003785 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004771 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003605 | | 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | 0.003652 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | -0.003158 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.004487 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004977 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.003548 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.003032 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006023 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.003935 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.004768 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.006147 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003708 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004831 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003752 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005942 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | -0.002834 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | 0.004153 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.008887 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.003102 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003583 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004155 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005566 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007737 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.002916 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004625 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003360 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | 0.003103 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006021 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003489 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003503 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.002992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.002807 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.2789496406501826 Iter. 1: Coupled cluster CCSD energy : -460.2921979059471482 Iter. 2: Coupled cluster CCSD energy : -460.2961773757756418 Iter. 3: Coupled cluster CCSD energy : -460.2961022573864511 Iter. 4: Coupled cluster CCSD energy : -460.2960995014679497 Iter. 5: Coupled cluster CCSD energy : -460.2961018320925746 Iter. 6: Coupled cluster CCSD energy : -460.2961016641626202 Iter. 7: Coupled cluster CCSD energy : -460.2961018877730339 Iter. 8: Coupled cluster CCSD energy : -460.2961018801849491 CCSD energy converged to within 0.10D-07 is -460.296101880185 Final 2-norm of the CC vector function: 1.45401697D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0326459887 Total RSTAR energy: -460.2789496407 Total CCSD energy: -460.2961018802 +--------------------------------------------+ ! 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: 22660 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 0.5454329586 14.8419857965 2 0.6105720426 16.6145104400 3 0.6447615172 17.5448533676 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.750668921611293 @@ 1 2 -459.685529837550689 @@ 1 3 -459.651340363010945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1484 % Double Excitation Contribution : 4.8516 % ||T1||/||T2|| : 4.4285 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 | 85 | | 0.950263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.068504 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.044148 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.054301 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.044148 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.054301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195088 Printed all double excitations greater than 0.044053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8239 % Double Excitation Contribution : 3.1761 % ||T1||/||T2|| : 5.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.694270 | | 3 3 | 1 2 | 136 | | 0.694270 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052540 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3930 % Double Excitation Contribution : 4.6070 % ||T1||/||T2|| : 4.5504 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 | 86 | | -0.783726 | | 2 2 | 1 2 | 116 | | 0.205856 | | 2 2 | 2 2 | 117 | | -0.319756 | | 3 3 | 1 2 | 136 | | 0.205856 | | 3 3 | 2 2 | 137 | | -0.319756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.043197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195339 Printed all double excitations greater than 0.042928 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.5085689533 13.8388651858 2 0.5666028909 15.4180489582 3 0.5794592025 15.7678869925 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.787532926873496 @@ 1 2 -459.729498989305796 @@ 1 3 -459.716642677710979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8459 % Double Excitation Contribution (+/-): 0.2269 % / 0.9272 % ||T1||/||T2|| : 9.2546 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 | 85 | | 0.851955 | | 1 1 | 2 5 | 86 | | 0.394229 | | 1 1 | 4 5 | 88 | | 0.244878 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022678 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3511 % Double Excitation Contribution (+/-): 0.2402 % / 0.4087 % ||T1||/||T2|| : 12.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.687157 | | 3 3 | 1 2 | 136 | | 0.687157 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1444 % Double Excitation Contribution (+/-): 0.1644 % / 0.6912 % ||T1||/||T2|| : 10.7647 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 | 85 | | 0.354017 | | 1 1 | 2 5 | 86 | | -0.404415 | | 1 1 | 3 5 | 87 | | 0.223407 | | 2 2 | 2 2 | 117 | | 0.562210 | | 3 3 | 2 2 | 137 | | 0.562210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005685 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.006756 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.005579 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006001 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004042 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.004947 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.006029 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.006385 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.006512 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004201 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004165 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.006313 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004126 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.011816 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006894 | | 1 1 1 1 | 8 1 5 5 | 92 85 | (-) 4271 | -0.003820 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.010132 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005084 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006482 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004816 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004872 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005291 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006104 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.015300 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.003835 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005939 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.006073 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004325 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.008421 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.015242 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.009559 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005478 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.008618 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.004936 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.008509 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005225 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.009003 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004899 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.005943 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.003794 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005723 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004144 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004745 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | -0.003845 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.006179 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004816 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004872 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005291 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006104 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.015300 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.003835 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005939 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.006073 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004325 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.008421 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.015242 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.009559 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005478 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.008618 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.004936 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.008509 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005225 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.009003 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004899 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.005943 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.003794 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005723 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004144 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004745 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | 0.003845 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.006179 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010141 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006188 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006188 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004683 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006238 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003834 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006238 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003834 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010141 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004666 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004194 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004375 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004432 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009197 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014394 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004515 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004696 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.006395 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004131 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.005533 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007678 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005067 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004325 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014394 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.003845 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.006395 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007678 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.005867 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.005455 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005867 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.005455 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008536 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008536 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004666 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004194 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004375 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004432 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004325 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014394 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.003845 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.006395 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007678 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009197 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014394 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004515 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004696 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.006395 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004131 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.005533 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007678 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005067 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005867 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.005455 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.005867 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.005455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.003700 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3712969093 10.1035028545 2 0.4756761587 12.9438067136 3 0.5741634784 15.6237830113 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.924804970900425 @@ 2 2 -459.820425721497941 @@ 2 3 -459.721938401741056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2875 % Double Excitation Contribution : 3.7125 % ||T1||/||T2|| : 5.0927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.955464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.072837 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.053521 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.040843 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.039604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4695 % Double Excitation Contribution : 3.5305 % ||T1||/||T2|| : 5.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.909258 | | 1 2 | 3 2 | 74 | | -0.274982 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.043422 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.058386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9181 % Double Excitation Contribution : 4.0819 % ||T1||/||T2|| : 4.8475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.288750 | | 1 2 | 3 2 | 74 | | 0.927863 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.079671 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.049512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040408 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3549633232 9.6590433689 2 0.4393392140 11.9550281507 3 0.5600797679 15.2405457528 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.941138556952581 @@ 2 2 -459.856762666182021 @@ 2 3 -459.736022112274213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9760 % Double Excitation Contribution (+/-): 0.2117 % / 0.8124 % ||T1||/||T2|| : 9.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.931479 | | 1 2 | 2 2 | 73 | | 0.268151 | | 1 2 | 4 2 | 75 | | 0.210981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032907 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.020394 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.025540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1667 % Double Excitation Contribution (+/-): 0.1519 % / 0.6813 % ||T1||/||T2|| : 10.9093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.281722 | | 1 2 | 2 2 | 73 | | 0.868431 | | 1 2 | 3 2 | 74 | | -0.353638 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9420 % Double Excitation Contribution (+/-): 0.1979 % / 0.8602 % ||T1||/||T2|| : 9.6703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.358558 | | 1 2 | 3 2 | 74 | | 0.916899 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.027111 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025525 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | 0.020996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020572 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3712969093 10.1035028545 2 0.4756761587 12.9438067136 3 0.5741634784 15.6237830113 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.924804970900425 @@ 3 2 -459.820425721497941 @@ 3 3 -459.721938401741056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2875 % Double Excitation Contribution : 3.7125 % ||T1||/||T2|| : 5.0927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.955464 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.040843 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.039604 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.053521 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.072837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4695 % Double Excitation Contribution : 3.5305 % ||T1||/||T2|| : 5.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.909258 | | 1 3 | 3 2 | 82 | | -0.274982 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.058386 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.043422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9181 % Double Excitation Contribution : 4.0819 % ||T1||/||T2|| : 4.8475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.288750 | | 1 3 | 3 2 | 82 | | 0.927863 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.049512 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.079671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040408 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3549633232 9.6590433689 2 0.4393392140 11.9550281507 3 0.5600797679 15.2405457528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.941138556952637 @@ 3 2 -459.856762666182021 @@ 3 3 -459.736022112274213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9760 % Double Excitation Contribution (+/-): 0.2117 % / 0.8124 % ||T1||/||T2|| : 9.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.931479 | | 1 3 | 2 2 | 81 | | 0.268151 | | 1 3 | 4 2 | 83 | | 0.210981 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.025540 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032907 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.020394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1667 % Double Excitation Contribution (+/-): 0.1519 % / 0.6813 % ||T1||/||T2|| : 10.9093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.281722 | | 1 3 | 2 2 | 81 | | 0.868431 | | 1 3 | 3 2 | 82 | | -0.353638 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9420 % Double Excitation Contribution (+/-): 0.1979 % / 0.8602 % ||T1||/||T2|| : 9.6703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.358558 | | 1 3 | 3 2 | 82 | | 0.916899 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | 0.020996 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025525 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.027111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020572 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6105719543 16.6145080373 2 0.6131618589 16.6849829265 3 0.6495148272 17.6741975121 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.685529925849153 @@ 4 2 -459.682940021245031 @@ 4 3 -459.646587053016901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1819 % Double Excitation Contribution : 3.8181 % ||T1||/||T2|| : 5.0191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.691965 | | 3 2 | 1 2 | 31 | | 0.691965 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057574 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047158 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057574 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3508 % Double Excitation Contribution : 3.6492 % ||T1||/||T2|| : 5.1384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.691793 | | 3 2 | 1 2 | 31 | | -0.691793 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044562 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044562 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044562 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196317 Printed all double excitations greater than 0.038206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5169 % Double Excitation Contribution : 3.4831 % ||T1||/||T2|| : 5.2641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.692319 | | 3 2 | 2 2 | 32 | | 0.692319 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009613 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009613 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010393 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010393 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.008569 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.008569 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008019 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.017864 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.012765 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.036667 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.010330 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009551 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.036667 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009551 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.013645 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.021544 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007642 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019393 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.021544 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019393 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.036667 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.021544 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009551 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019393 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008019 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.017864 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.013645 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.012765 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.036667 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.021544 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.010330 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007642 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009551 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019393 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.011387 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.011376 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.007839 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015462 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.011387 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.011387 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.011376 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.011376 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.011387 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.011376 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.007839 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.015462 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.007839 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.007839 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.015462 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015462 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.024614 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014017 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.024614 | | 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | -0.007551 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.007769 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.007530 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017566 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012217 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008076 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012002 | | 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007551 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.016384 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012364 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.015914 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.016384 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010368 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012364 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021053 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009902 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017566 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.007870 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.024614 | | 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007551 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.016384 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012364 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.009092 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.015834 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.024606 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.007530 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.015509 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017566 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010893 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.009544 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.014625 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010567 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.014123 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017566 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.015914 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.009092 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.015834 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.014017 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.024614 | | 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | -0.007551 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.016384 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010368 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012364 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.007769 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.007530 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017566 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.009544 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.014625 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010567 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.014123 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017566 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012002 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.024606 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.007530 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.015509 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017566 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010893 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021053 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009902 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012217 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008076 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017566 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.007870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.007465 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5930871073 16.1387211462 2 0.6142534487 16.7146865955 3 0.6211550322 16.9024882340 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.703014772905135 @@ 4 2 -459.681848431463038 @@ 4 3 -459.674946848026082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.1556 % / 0.7319 % ||T1||/||T2|| : 10.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700333 | | 3 2 | 1 2 | 31 | | 0.700333 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020735 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8929 % Double Excitation Contribution (+/-): 0.1657 % / 0.9415 % ||T1||/||T2|| : 9.4512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.701531 | | 3 2 | 1 2 | 31 | | 0.701531 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.027330 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.027330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2623 % Double Excitation Contribution (+/-): 0.1157 % / 0.6221 % ||T1||/||T2|| : 11.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.698126 | | 3 2 | 2 2 | 32 | | 0.698126 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.018476 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.018476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017178 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.2961018801849491 Iter. 1: Coupled cluster CC3 energy : -460.3038493300917935 Iter. 2: Coupled cluster CC3 energy : -460.3042083991362574 Iter. 3: Coupled cluster CC3 energy : -460.3043055586365995 Iter. 4: Coupled cluster CC3 energy : -460.3043080625994321 Iter. 5: Coupled cluster CC3 energy : -460.3043068422197166 Iter. 6: Coupled cluster CC3 energy : -460.3043069550923292 Iter. 7: Coupled cluster CC3 energy : -460.3043069874356092 Iter. 8: Coupled cluster CC3 energy : -460.3043069785409216 CC3 energy converged to within 0.10D-07 is -460.304306978541 Final 2-norm of the CC vector function: 3.49061481D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0326459887 Total RSTAR energy: -460.2961018802 Total CC3 energy: -460.3043069785 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.644762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5430044527 14.7759027909 2 0.6086406365 16.5619542042 3 0.6432546284 17.5038488371 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.761302525811459 @@ 1 2 -459.695666342090476 @@ 1 3 -459.661052350180967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9994 % Double Excitation Contribution : 6.0006 % ||T1||/||T2|| : 3.9579 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 | 85 | | 0.944723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.076576 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.064129 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.064129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3038 % Double Excitation Contribution : 3.6962 % ||T1||/||T2|| : 5.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.692436 | | 3 3 | 1 2 | 136 | | 0.692436 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056912 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5570 % Double Excitation Contribution : 5.4430 % ||T1||/||T2|| : 4.1680 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 | 86 | | -0.777861 | | 2 2 | 1 2 | 116 | | 0.220642 | | 2 2 | 2 2 | 117 | | -0.313520 | | 3 3 | 1 2 | 136 | | 0.220642 | | 3 3 | 2 2 | 137 | | -0.313520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.014865 | | 1 1 1 1 | 2 2 4 4 | 65 65 | 2145 | 0.011774 | | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.046088 | | 1 1 1 1 | 3 2 5 4 | 87 65 | 3806 | 0.028252 | | 1 1 1 1 | 4 2 5 4 | 88 65 | 3893 | -0.016849 | | 1 1 1 1 | 6 2 5 4 | 90 65 | 4070 | 0.011546 | | 1 1 1 1 | 7 2 5 4 | 91 65 | 4160 | -0.009675 | | 1 1 1 1 | 2 3 5 4 | 86 66 | 3721 | 0.026410 | | 1 1 1 1 | 2 6 5 4 | 86 69 | 3724 | 0.010368 | | 1 1 1 1 | 2 7 5 4 | 86 70 | 3725 | -0.012085 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.010213 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.011348 | | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.046064 | | 1 1 1 1 | 4 2 5 5 | 88 86 | 3914 | -0.024494 | | 1 1 1 1 | 7 2 5 5 | 91 86 | 4181 | -0.022308 | | 1 1 1 1 | 9 2 5 5 | 93 86 | 4364 | 0.015567 | | 1 1 1 1 | 6 3 5 5 | 90 87 | 4092 | 0.009360 | | 1 1 1 1 | 6 4 5 5 | 90 88 | 4093 | -0.014061 | | 1 1 1 1 | 8 4 5 5 | 92 88 | 4274 | -0.012012 | | 1 1 1 1 | 8 6 5 5 | 92 90 | 4276 | 0.009472 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.044580 | | 2 1 2 1 | 5 2 2 4 | 120 65 | 7205 | -0.012575 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.015642 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.015392 | | 2 1 2 1 | 1 2 2 5 | 116 86 | 6756 | 0.034153 | | 2 1 2 1 | 2 2 2 5 | 117 86 | 6872 | 0.026577 | | 2 1 2 1 | 3 2 2 5 | 118 86 | 6989 | 0.016429 | | 2 1 2 1 | 4 2 2 5 | 119 86 | 7107 | -0.015655 | | 2 1 2 1 | 1 3 2 5 | 116 87 | 6757 | -0.012482 | | 2 1 2 1 | 1 6 2 5 | 116 90 | 6760 | 0.009887 | | 2 1 2 1 | 2 8 2 5 | 117 92 | 6878 | 0.010691 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.044580 | | 3 1 3 1 | 5 2 2 4 | 140 65 | 9795 | -0.012575 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.015642 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.015392 | | 3 1 3 1 | 1 2 2 5 | 136 86 | 9266 | 0.034153 | | 3 1 3 1 | 2 2 2 5 | 137 86 | 9402 | 0.026577 | | 3 1 3 1 | 3 2 2 5 | 138 86 | 9539 | 0.016429 | | 3 1 3 1 | 4 2 2 5 | 139 86 | 9677 | -0.015655 | | 3 1 3 1 | 1 3 2 5 | 136 87 | 9267 | -0.012482 | | 3 1 3 1 | 1 6 2 5 | 136 90 | 9270 | 0.009887 | | 3 1 3 1 | 2 8 2 5 | 137 92 | 9408 | 0.010691 | | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.019153 | | 2 2 2 2 | 3 2 2 2 | 118 117 | 7020 | -0.014214 | | 2 2 2 2 | 7 2 2 2 | 122 117 | 7498 | 0.010018 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.027423 | | 3 2 3 2 | 2 2 2 2 | 137 117 | 9433 | 0.010157 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.019153 | | 3 3 3 3 | 3 2 2 2 | 138 137 | 9590 | -0.014214 | | 3 3 3 3 | 7 2 2 2 | 142 137 | 10148 | 0.010018 | | 2 2 1 1 | 2 2 5 4 | 42 32 | 11478 | 0.018110 | | 2 2 1 1 | 2 2 5 5 | 42 42 | 11488 | 0.013498 | | 2 2 1 1 | 3 2 5 5 | 43 42 | 11530 | 0.018773 | | 2 2 1 1 | 7 2 5 5 | 47 42 | 11708 | -0.012401 | | 1 2 2 1 | 2 2 2 4 | 73 32 | 13245 | 0.026969 | | 1 2 2 1 | 2 1 2 5 | 73 41 | 13254 | 0.013444 | | 1 2 2 1 | 3 1 2 5 | 74 41 | 13327 | -0.010815 | | 1 2 2 1 | 2 2 2 5 | 73 42 | 13255 | 0.039924 | | 1 2 2 1 | 5 2 2 5 | 76 42 | 13477 | 0.011649 | | 1 2 2 1 | 2 3 2 5 | 73 43 | 13256 | 0.022592 | | 1 2 2 1 | 2 7 2 5 | 73 47 | 13260 | -0.009366 | | 4 2 3 1 | 1 2 2 5 | 97 42 | 15283 | -0.011649 | | 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.012244 | | 1 1 2 2 | 3 1 2 2 | 74 72 | 13358 | -0.011097 | | 1 1 2 2 | 5 1 2 2 | 76 72 | 13507 | 0.010923 | | 1 1 2 2 | 2 2 2 2 | 73 73 | 13286 | 0.021705 | | 1 1 2 2 | 4 2 2 2 | 75 73 | 13433 | 0.013839 | | 1 1 2 2 | 5 2 2 2 | 76 73 | 13508 | 0.043932 | | 1 1 2 2 | 6 2 2 2 | 77 73 | 13584 | -0.017131 | | 1 1 2 2 | 5 4 2 2 | 76 75 | 13510 | 0.013988 | | 1 1 2 2 | 8 5 2 2 | 79 76 | 13742 | 0.009661 | | 1 1 2 2 | 11 5 2 2 | 82 76 | 13982 | -0.009378 | | 4 1 3 2 | 1 1 2 2 | 97 72 | 15313 | -0.010923 | | 4 1 3 2 | 1 2 2 2 | 97 73 | 15314 | -0.043932 | | 4 1 3 2 | 1 4 2 2 | 97 75 | 15316 | -0.013988 | | 4 1 3 2 | 1 8 2 2 | 97 79 | 15320 | -0.009661 | | 4 4 3 3 | 3 1 2 2 | 99 97 | 15533 | -0.009378 | | 3 3 1 1 | 2 2 5 4 | 42 32 | 16528 | 0.018110 | | 3 3 1 1 | 2 2 5 5 | 42 42 | 16538 | 0.013498 | | 3 3 1 1 | 3 2 5 5 | 43 42 | 16580 | 0.018773 | | 3 3 1 1 | 7 2 5 5 | 47 42 | 16758 | -0.012401 | | 4 3 2 1 | 1 2 2 5 | 55 42 | 17162 | -0.011649 | | 1 3 3 1 | 2 2 2 4 | 81 32 | 18907 | 0.026969 | | 1 3 3 1 | 2 1 2 5 | 81 41 | 18916 | 0.013444 | | 1 3 3 1 | 3 1 2 5 | 82 41 | 18997 | -0.010815 | | 1 3 3 1 | 2 2 2 5 | 81 42 | 18917 | 0.039924 | | 1 3 3 1 | 5 2 2 5 | 84 42 | 19163 | -0.011649 | | 1 3 3 1 | 2 3 2 5 | 81 43 | 18918 | 0.022592 | | 1 3 3 1 | 2 7 2 5 | 81 47 | 18922 | -0.009366 | | 4 4 2 2 | 3 1 2 2 | 57 55 | 17286 | -0.009378 | | 1 4 3 2 | 1 1 2 2 | 80 55 | 18850 | -0.010923 | | 1 4 3 2 | 2 1 2 2 | 81 55 | 18930 | -0.043932 | | 1 4 3 2 | 4 1 2 2 | 83 55 | 19093 | -0.013988 | | 1 4 3 2 | 8 1 2 2 | 87 55 | 19431 | -0.009661 | | 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | 0.012244 | | 1 1 3 3 | 3 1 2 2 | 82 80 | 19036 | -0.011097 | | 1 1 3 3 | 5 1 2 2 | 84 80 | 19201 | -0.010923 | | 1 1 3 3 | 2 2 2 2 | 81 81 | 18956 | 0.021705 | | 1 1 3 3 | 4 2 2 2 | 83 81 | 19119 | 0.013839 | | 1 1 3 3 | 5 2 2 2 | 84 81 | 19202 | -0.043932 | | 1 1 3 3 | 6 2 2 2 | 85 81 | 19286 | -0.017131 | | 1 1 3 3 | 5 4 2 2 | 84 83 | 19204 | -0.013988 | | 1 1 3 3 | 8 5 2 2 | 87 84 | 19460 | -0.009661 | | 1 1 3 3 | 11 5 2 2 | 90 84 | 19724 | -0.009378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.009332 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= 0.643255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543005 14.775913 2 0.608642 16.561982 3 0.643256 17.503879 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.661051229512282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9994 % Double Excitation Contribution : 6.0006 % ||T1||/||T2|| : 3.9579 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 | 85 | | 0.944723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.076576 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.064129 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.064129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3038 % Double Excitation Contribution : 3.6962 % ||T1||/||T2|| : 5.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.692436 | | 3 3 | 1 2 | 136 | | 0.692436 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056912 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5570 % Double Excitation Contribution : 5.4430 % ||T1||/||T2|| : 4.1680 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 | 86 | | -0.777861 | | 2 2 | 1 2 | 116 | | 0.220642 | | 2 2 | 2 2 | 117 | | -0.313520 | | 3 3 | 1 2 | 136 | | 0.220642 | | 3 3 | 2 2 | 137 | | -0.313520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.014865 | | 1 1 1 1 | 2 2 4 4 | 65 65 | 2145 | 0.011774 | | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.046088 | | 1 1 1 1 | 3 2 5 4 | 87 65 | 3806 | 0.028252 | | 1 1 1 1 | 4 2 5 4 | 88 65 | 3893 | -0.016849 | | 1 1 1 1 | 6 2 5 4 | 90 65 | 4070 | 0.011546 | | 1 1 1 1 | 7 2 5 4 | 91 65 | 4160 | -0.009675 | | 1 1 1 1 | 2 3 5 4 | 86 66 | 3721 | 0.026410 | | 1 1 1 1 | 2 6 5 4 | 86 69 | 3724 | 0.010368 | | 1 1 1 1 | 2 7 5 4 | 86 70 | 3725 | -0.012085 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.010213 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.011348 | | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.046064 | | 1 1 1 1 | 4 2 5 5 | 88 86 | 3914 | -0.024494 | | 1 1 1 1 | 7 2 5 5 | 91 86 | 4181 | -0.022308 | | 1 1 1 1 | 9 2 5 5 | 93 86 | 4364 | 0.015567 | | 1 1 1 1 | 6 3 5 5 | 90 87 | 4092 | 0.009360 | | 1 1 1 1 | 6 4 5 5 | 90 88 | 4093 | -0.014061 | | 1 1 1 1 | 8 4 5 5 | 92 88 | 4274 | -0.012012 | | 1 1 1 1 | 8 6 5 5 | 92 90 | 4276 | 0.009472 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.044580 | | 2 1 2 1 | 5 2 2 4 | 120 65 | 7205 | -0.012575 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.015642 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.015391 | | 2 1 2 1 | 1 2 2 5 | 116 86 | 6756 | 0.034153 | | 2 1 2 1 | 2 2 2 5 | 117 86 | 6872 | 0.026577 | | 2 1 2 1 | 3 2 2 5 | 118 86 | 6989 | 0.016429 | | 2 1 2 1 | 4 2 2 5 | 119 86 | 7107 | -0.015655 | | 2 1 2 1 | 1 3 2 5 | 116 87 | 6757 | -0.012482 | | 2 1 2 1 | 1 6 2 5 | 116 90 | 6760 | 0.009887 | | 2 1 2 1 | 2 8 2 5 | 117 92 | 6878 | 0.010691 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.044580 | | 3 1 3 1 | 5 2 2 4 | 140 65 | 9795 | -0.012575 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.015642 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.015391 | | 3 1 3 1 | 1 2 2 5 | 136 86 | 9266 | 0.034153 | | 3 1 3 1 | 2 2 2 5 | 137 86 | 9402 | 0.026577 | | 3 1 3 1 | 3 2 2 5 | 138 86 | 9539 | 0.016429 | | 3 1 3 1 | 4 2 2 5 | 139 86 | 9677 | -0.015655 | | 3 1 3 1 | 1 3 2 5 | 136 87 | 9267 | -0.012482 | | 3 1 3 1 | 1 6 2 5 | 136 90 | 9270 | 0.009887 | | 3 1 3 1 | 2 8 2 5 | 137 92 | 9408 | 0.010691 | | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.019153 | | 2 2 2 2 | 3 2 2 2 | 118 117 | 7020 | -0.014214 | | 2 2 2 2 | 7 2 2 2 | 122 117 | 7498 | 0.010018 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.027423 | | 3 2 3 2 | 2 2 2 2 | 137 117 | 9433 | 0.010157 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.019153 | | 3 3 3 3 | 3 2 2 2 | 138 137 | 9590 | -0.014214 | | 3 3 3 3 | 7 2 2 2 | 142 137 | 10148 | 0.010018 | | 2 2 1 1 | 2 2 5 4 | 42 32 | 11478 | 0.018110 | | 2 2 1 1 | 2 2 5 5 | 42 42 | 11488 | 0.013498 | | 2 2 1 1 | 3 2 5 5 | 43 42 | 11530 | 0.018773 | | 2 2 1 1 | 7 2 5 5 | 47 42 | 11708 | -0.012401 | | 1 2 2 1 | 2 2 2 4 | 73 32 | 13245 | 0.026969 | | 1 2 2 1 | 2 1 2 5 | 73 41 | 13254 | 0.013444 | | 1 2 2 1 | 3 1 2 5 | 74 41 | 13327 | -0.010815 | | 1 2 2 1 | 2 2 2 5 | 73 42 | 13255 | 0.039924 | | 1 2 2 1 | 5 2 2 5 | 76 42 | 13477 | 0.011649 | | 1 2 2 1 | 2 3 2 5 | 73 43 | 13256 | 0.022592 | | 1 2 2 1 | 2 7 2 5 | 73 47 | 13260 | -0.009366 | | 4 2 3 1 | 1 2 2 5 | 97 42 | 15283 | -0.011649 | | 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.012244 | | 1 1 2 2 | 3 1 2 2 | 74 72 | 13358 | -0.011097 | | 1 1 2 2 | 5 1 2 2 | 76 72 | 13507 | 0.010923 | | 1 1 2 2 | 2 2 2 2 | 73 73 | 13286 | 0.021705 | | 1 1 2 2 | 4 2 2 2 | 75 73 | 13433 | 0.013839 | | 1 1 2 2 | 5 2 2 2 | 76 73 | 13508 | 0.043932 | | 1 1 2 2 | 6 2 2 2 | 77 73 | 13584 | -0.017131 | | 1 1 2 2 | 5 4 2 2 | 76 75 | 13510 | 0.013988 | | 1 1 2 2 | 8 5 2 2 | 79 76 | 13742 | 0.009661 | | 1 1 2 2 | 11 5 2 2 | 82 76 | 13982 | -0.009378 | | 4 1 3 2 | 1 1 2 2 | 97 72 | 15313 | -0.010923 | | 4 1 3 2 | 1 2 2 2 | 97 73 | 15314 | -0.043932 | | 4 1 3 2 | 1 4 2 2 | 97 75 | 15316 | -0.013988 | | 4 1 3 2 | 1 8 2 2 | 97 79 | 15320 | -0.009661 | | 4 4 3 3 | 3 1 2 2 | 99 97 | 15533 | -0.009378 | | 3 3 1 1 | 2 2 5 4 | 42 32 | 16528 | 0.018110 | | 3 3 1 1 | 2 2 5 5 | 42 42 | 16538 | 0.013498 | | 3 3 1 1 | 3 2 5 5 | 43 42 | 16580 | 0.018773 | | 3 3 1 1 | 7 2 5 5 | 47 42 | 16758 | -0.012401 | | 4 3 2 1 | 1 2 2 5 | 55 42 | 17162 | -0.011649 | | 1 3 3 1 | 2 2 2 4 | 81 32 | 18907 | 0.026969 | | 1 3 3 1 | 2 1 2 5 | 81 41 | 18916 | 0.013444 | | 1 3 3 1 | 3 1 2 5 | 82 41 | 18997 | -0.010815 | | 1 3 3 1 | 2 2 2 5 | 81 42 | 18917 | 0.039924 | | 1 3 3 1 | 5 2 2 5 | 84 42 | 19163 | -0.011649 | | 1 3 3 1 | 2 3 2 5 | 81 43 | 18918 | 0.022592 | | 1 3 3 1 | 2 7 2 5 | 81 47 | 18922 | -0.009366 | | 4 4 2 2 | 3 1 2 2 | 57 55 | 17286 | -0.009378 | | 1 4 3 2 | 1 1 2 2 | 80 55 | 18850 | -0.010923 | | 1 4 3 2 | 2 1 2 2 | 81 55 | 18930 | -0.043932 | | 1 4 3 2 | 4 1 2 2 | 83 55 | 19093 | -0.013988 | | 1 4 3 2 | 8 1 2 2 | 87 55 | 19431 | -0.009661 | | 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | 0.012244 | | 1 1 3 3 | 3 1 2 2 | 82 80 | 19036 | -0.011097 | | 1 1 3 3 | 5 1 2 2 | 84 80 | 19201 | -0.010923 | | 1 1 3 3 | 2 2 2 2 | 81 81 | 18956 | 0.021705 | | 1 1 3 3 | 4 2 2 2 | 83 81 | 19119 | 0.013839 | | 1 1 3 3 | 5 2 2 2 | 84 81 | 19202 | -0.043932 | | 1 1 3 3 | 6 2 2 2 | 85 81 | 19286 | -0.017131 | | 1 1 3 3 | 5 4 2 2 | 84 83 | 19204 | -0.013988 | | 1 1 3 3 | 8 5 2 2 | 87 84 | 19460 | -0.009661 | | 1 1 3 3 | 11 5 2 2 | 90 84 | 19724 | -0.009378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.009332 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= 0.608642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543042 14.776924 2 0.608685 16.563158 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.695622106498831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0160 % Double Excitation Contribution : 5.9840 % ||T1||/||T2|| : 3.9637 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 | 85 | | 0.944817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.076461 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.063961 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.063961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193924 Printed all double excitations greater than 0.048924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3100 % Double Excitation Contribution : 3.6900 % ||T1||/||T2|| : 5.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.692459 | | 3 3 | 1 2 | 136 | | 0.692459 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056850 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196275 Printed all double excitations greater than 0.038419 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543109 14.778760 Converged root to diff. -0.000067 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.761197516687844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0470 % Double Excitation Contribution : 5.9530 % ||T1||/||T2|| : 3.9747 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 | 85 | | 0.944981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.076261 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.063687 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.063687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.193956 Printed all double excitations greater than 0.048797 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.579459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5073547577 13.8058252433 2 0.5659374672 15.3999418582 3 0.5788863083 15.7522977487 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.796952220812614 @@ 1 2 -459.738369511364112 @@ 1 3 -459.725420670253413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5991 % Double Excitation Contribution (+/-): 0.2771 % / 1.1238 % ||T1||/||T2|| : 8.3896 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 | 85 | | 0.853573 | | 1 1 | 2 5 | 86 | | 0.389689 | | 1 1 | 4 5 | 88 | | 0.243663 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026545 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2569 % Double Excitation Contribution (+/-): 0.2834 % / 0.4597 % ||T1||/||T2|| : 11.5571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.687496 | | 3 3 | 1 2 | 136 | | 0.687496 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0009 % Double Excitation Contribution (+/-): 0.1898 % / 0.8093 % ||T1||/||T2|| : 9.9546 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 | 85 | | 0.353287 | | 1 1 | 2 5 | 86 | | -0.423477 | | 1 1 | 3 5 | 87 | | 0.229719 | | 2 2 | 2 2 | 117 | | 0.553311 | | 3 3 | 2 2 | 137 | | 0.553311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.006376 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.007543 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.006008 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006522 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004336 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005141 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.006889 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.007190 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.007289 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004465 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004459 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.006936 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004493 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.004723 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.013497 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007845 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.011451 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005781 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006945 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005160 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005326 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005270 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006801 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.016909 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004202 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.006538 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.006497 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004511 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010164 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017926 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.011208 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005781 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.010109 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005595 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.009657 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005720 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.009455 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004953 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.006755 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004048 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006027 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004419 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004894 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | -0.004314 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.006599 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005160 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005326 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005270 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006801 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.016909 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004202 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.006538 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.006497 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004511 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010164 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017926 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.011208 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005781 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.010109 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005595 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.009657 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005720 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.009455 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004953 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.006755 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004048 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006027 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004419 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004894 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | 0.004314 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.006599 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010737 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006775 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006775 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005143 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006600 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006600 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010737 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004772 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004220 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004551 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004549 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009967 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.015041 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005193 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.005353 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.006649 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004322 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.005621 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007647 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005307 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004511 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.015041 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.004314 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.006649 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007647 | | 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | -0.004793 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.006927 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.006544 | | 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | -0.004005 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.006927 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006544 | | 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | 0.004005 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008594 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008594 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004772 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004220 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004551 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004549 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004511 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.015041 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.004314 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.006649 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007647 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009967 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.015041 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005193 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.005353 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.006649 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004322 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.005621 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007647 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005307 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.006927 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006544 | | 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | -0.004005 | | 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | -0.004793 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.006927 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.006544 | | 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | 0.004005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.003998 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= 0.578886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507354 13.805814 2 0.565938 15.399943 3 0.578886 15.752298 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.725420671765221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5991 % Double Excitation Contribution (+/-): 0.2771 % / 1.1238 % ||T1||/||T2|| : 8.3896 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 | 85 | | 0.853574 | | 1 1 | 2 5 | 86 | | 0.389687 | | 1 1 | 4 5 | 88 | | 0.243662 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026545 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2569 % Double Excitation Contribution (+/-): 0.2834 % / 0.4597 % ||T1||/||T2|| : 11.5571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.687496 | | 3 3 | 1 2 | 136 | | 0.687496 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0009 % Double Excitation Contribution (+/-): 0.1898 % / 0.8093 % ||T1||/||T2|| : 9.9546 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 | 85 | | 0.353283 | | 1 1 | 2 5 | 86 | | -0.423479 | | 1 1 | 3 5 | 87 | | 0.229720 | | 2 2 | 2 2 | 117 | | 0.553311 | | 3 3 | 2 2 | 137 | | 0.553311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.006376 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.007543 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.006008 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006522 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004336 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005141 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.006889 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.007190 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.007289 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004465 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004459 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.006936 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004493 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.004723 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.013496 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007845 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.011451 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005781 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006945 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005160 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005326 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005270 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006801 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.016909 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004202 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.006538 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.006497 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004511 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010164 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017926 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.011208 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005781 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.010109 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005595 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.009657 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005720 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.009455 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004953 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.006755 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004048 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006027 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004419 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004894 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | -0.004314 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.006599 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005160 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005326 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005270 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006801 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.016909 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004202 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.006538 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.006497 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004511 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010164 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017926 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.011208 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005781 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.010109 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005595 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.009657 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005720 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.009455 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004953 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.006755 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004048 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006027 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004419 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004894 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | 0.004314 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.006599 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010737 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006775 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006775 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005143 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006600 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006600 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010737 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004772 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004220 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004551 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004549 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009967 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.015041 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005193 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.005353 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.006649 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004322 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.005621 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007647 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005307 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004511 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.015041 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.004314 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.006649 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007647 | | 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | -0.004793 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.006927 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.006544 | | 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | -0.004005 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.006927 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006544 | | 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | 0.004005 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008594 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008594 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004772 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004220 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004551 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004549 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004511 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.015041 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.004314 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.006649 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007647 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009967 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.015041 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005193 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.005353 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.006649 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004322 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.005621 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007647 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005307 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.006927 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006544 | | 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | -0.004005 | | 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | -0.004793 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.006927 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.006544 | | 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | 0.004005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.003998 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= 0.565938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507345 13.805554 2 0.565939 15.399971 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.738368451912038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5991 % Double Excitation Contribution (+/-): 0.2771 % / 1.1238 % ||T1||/||T2|| : 8.3895 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 | 85 | | 0.853578 | | 1 1 | 2 5 | 86 | | 0.389688 | | 1 1 | 4 5 | 88 | | 0.243664 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026545 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2569 % Double Excitation Contribution (+/-): 0.2834 % / 0.4597 % ||T1||/||T2|| : 11.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.687499 | | 3 3 | 1 2 | 136 | | 0.687499 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017241 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507406 13.807212 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.796901242332808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6055 % Double Excitation Contribution (+/-): 0.2756 % / 1.1188 % ||T1||/||T2|| : 8.4090 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 | 85 | | 0.853648 | | 1 1 | 2 5 | 86 | | 0.389645 | | 1 1 | 4 5 | 88 | | 0.243655 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026428 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023618 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.574163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3692249531 10.0471220576 2 0.4742086148 12.9038728138 3 0.5719324865 15.5630746321 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.935082025481847 @@ 2 2 -459.830098363710135 @@ 2 3 -459.732374492047143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5904 % Double Excitation Contribution : 4.4096 % ||T1||/||T2|| : 4.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.951685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.081635 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.062705 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.044280 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.045291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0108 % Double Excitation Contribution : 3.9892 % ||T1||/||T2|| : 4.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.907818 | | 1 2 | 3 2 | 74 | | -0.273669 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046739 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.064233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195970 Printed all double excitations greater than 0.039946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2261 % Double Excitation Contribution : 4.7739 % ||T1||/||T2|| : 4.4662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.287697 | | 1 2 | 3 2 | 74 | | 0.924476 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087039 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.055993 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | -0.045275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043698 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= 0.571932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369226 10.047149 2 0.474211 12.903925 3 0.571934 15.563116 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.732372989681153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5904 % Double Excitation Contribution : 4.4096 % ||T1||/||T2|| : 4.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.951686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.081636 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.062705 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.044280 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.045291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0108 % Double Excitation Contribution : 3.9892 % ||T1||/||T2|| : 4.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.907819 | | 1 2 | 3 2 | 74 | | -0.273668 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046739 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.064233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195970 Printed all double excitations greater than 0.039946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2261 % Double Excitation Contribution : 4.7739 % ||T1||/||T2|| : 4.4662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.287694 | | 1 2 | 3 2 | 74 | | 0.924477 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087039 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.055993 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | -0.045275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043698 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= 0.474211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369323 10.049799 2 0.474318 12.906838 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= 0.474318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369323 10.049797 2 0.474318 12.906836 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.829989478181972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6175 % Double Excitation Contribution : 4.3825 % ||T1||/||T2|| : 4.6710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.951858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.081251 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.062300 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.044164 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.045070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0261 % Double Excitation Contribution : 3.9739 % ||T1||/||T2|| : 4.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.907915 | | 1 2 | 3 2 | 74 | | -0.273666 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046646 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.064028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195986 Printed all double excitations greater than 0.039870 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369424 10.052547 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369424 10.052545 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.934882721112785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6436 % Double Excitation Contribution : 4.3564 % ||T1||/||T2|| : 4.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.952012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.080879 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.061906 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.044051 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.044858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041744 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.560080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3535053298 9.6193693497 2 0.4385648535 11.9339567286 3 0.5584287561 15.1956194365 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.950801648732693 @@ 2 2 -459.865742125077702 @@ 2 3 -459.745878222425858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.2608 % / 0.9632 % ||T1||/||T2|| : 8.9830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.931333 | | 1 2 | 2 2 | 73 | | 0.265740 | | 1 2 | 4 2 | 75 | | 0.210398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.037112 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.024291 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.029894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0457 % Double Excitation Contribution (+/-): 0.1785 % / 0.7758 % ||T1||/||T2|| : 10.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.277271 | | 1 2 | 2 2 | 73 | | 0.870089 | | 1 2 | 3 2 | 74 | | -0.351592 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7440 % Double Excitation Contribution (+/-): 0.2405 % / 1.0156 % ||T1||/||T2|| : 8.8665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.357635 | | 1 2 | 3 2 | 74 | | 0.916273 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029798 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.028810 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | 0.023558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022415 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= 0.558429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353504 9.619346 2 0.438565 11.933960 3 0.558428 15.195608 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.745878651452870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.2608 % / 0.9632 % ||T1||/||T2|| : 8.9830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.931335 | | 1 2 | 2 2 | 73 | | 0.265732 | | 1 2 | 4 2 | 75 | | 0.210398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.037112 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.024291 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.029894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0457 % Double Excitation Contribution (+/-): 0.1785 % / 0.7758 % ||T1||/||T2|| : 10.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.277262 | | 1 2 | 2 2 | 73 | | 0.870092 | | 1 2 | 3 2 | 74 | | -0.351591 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7440 % Double Excitation Contribution (+/-): 0.2405 % / 1.0156 % ||T1||/||T2|| : 8.8665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.357632 | | 1 2 | 3 2 | 74 | | 0.916274 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029798 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.028810 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | 0.023558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022415 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= 0.438565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353605 9.622089 2 0.438665 11.936694 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= 0.438665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353605 9.622090 2 0.438665 11.936694 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.865641546186907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7852 % Double Excitation Contribution (+/-): 0.2585 % / 0.9563 % ||T1||/||T2|| : 9.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.931428 | | 1 2 | 2 2 | 73 | | 0.265622 | | 1 2 | 4 2 | 75 | | 0.210354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.036895 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.024078 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.029668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0508 % Double Excitation Contribution (+/-): 0.1773 % / 0.7719 % ||T1||/||T2|| : 10.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.277213 | | 1 2 | 2 2 | 73 | | 0.870131 | | 1 2 | 3 2 | 74 | | -0.351601 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019485 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353675 9.623990 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.950631829365932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7911 % Double Excitation Contribution (+/-): 0.2570 % / 0.9519 % ||T1||/||T2|| : 9.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.931481 | | 1 2 | 2 2 | 73 | | 0.265562 | | 1 2 | 4 2 | 75 | | 0.210343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.036755 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.023940 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.029524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021990 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.574163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3692249531 10.0471220576 2 0.4742086148 12.9038728138 3 0.5719324865 15.5630746321 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.935082025481904 @@ 3 2 -459.830098363710135 @@ 3 3 -459.732374492047143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5904 % Double Excitation Contribution : 4.4096 % ||T1||/||T2|| : 4.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.951685 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.044280 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.045291 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.062705 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.081635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0108 % Double Excitation Contribution : 3.9892 % ||T1||/||T2|| : 4.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.907818 | | 1 3 | 3 2 | 82 | | -0.273669 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.064233 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195970 Printed all double excitations greater than 0.039946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2261 % Double Excitation Contribution : 4.7739 % ||T1||/||T2|| : 4.4662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.287697 | | 1 3 | 3 2 | 82 | | 0.924476 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | -0.045275 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.055993 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043698 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= 0.571932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369226 10.047149 2 0.474211 12.903925 3 0.571934 15.563116 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.732372989681153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5904 % Double Excitation Contribution : 4.4096 % ||T1||/||T2|| : 4.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.951686 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.044280 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.045291 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.062705 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.081636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0108 % Double Excitation Contribution : 3.9892 % ||T1||/||T2|| : 4.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.907819 | | 1 3 | 3 2 | 82 | | -0.273668 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.064233 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195970 Printed all double excitations greater than 0.039946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2261 % Double Excitation Contribution : 4.7739 % ||T1||/||T2|| : 4.4662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.287694 | | 1 3 | 3 2 | 82 | | 0.924477 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | -0.045275 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.055993 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043698 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= 0.474211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369323 10.049799 2 0.474318 12.906838 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= 0.474318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369323 10.049797 2 0.474318 12.906836 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.829989478182029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6175 % Double Excitation Contribution : 4.3825 % ||T1||/||T2|| : 4.6710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.951858 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.044164 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.045070 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.062300 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.081251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0261 % Double Excitation Contribution : 3.9739 % ||T1||/||T2|| : 4.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.907915 | | 1 3 | 3 2 | 82 | | -0.273666 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.064028 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195986 Printed all double excitations greater than 0.039870 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369424 10.052547 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369424 10.052545 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.934882721112785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6436 % Double Excitation Contribution : 4.3564 % ||T1||/||T2|| : 4.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.952012 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.044051 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.044858 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.061906 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.080879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041744 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.560080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3535053298 9.6193693497 2 0.4385648535 11.9339567286 3 0.5584287561 15.1956194365 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.950801648732750 @@ 3 2 -459.865742125077702 @@ 3 3 -459.745878222425858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.2608 % / 0.9632 % ||T1||/||T2|| : 8.9830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.931333 | | 1 3 | 2 2 | 81 | | 0.265740 | | 1 3 | 4 2 | 83 | | 0.210398 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.029894 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.037112 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.024291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0457 % Double Excitation Contribution (+/-): 0.1785 % / 0.7758 % ||T1||/||T2|| : 10.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.277271 | | 1 3 | 2 2 | 81 | | 0.870089 | | 1 3 | 3 2 | 82 | | -0.351592 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7440 % Double Excitation Contribution (+/-): 0.2405 % / 1.0156 % ||T1||/||T2|| : 8.8665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.357635 | | 1 3 | 3 2 | 82 | | 0.916273 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | 0.023558 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.028810 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022415 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= 0.558429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353504 9.619346 2 0.438565 11.933960 3 0.558428 15.195608 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.745878651452870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.2608 % / 0.9632 % ||T1||/||T2|| : 8.9830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.931335 | | 1 3 | 2 2 | 81 | | 0.265732 | | 1 3 | 4 2 | 83 | | 0.210398 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.029894 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.037112 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.024291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0457 % Double Excitation Contribution (+/-): 0.1785 % / 0.7758 % ||T1||/||T2|| : 10.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.277262 | | 1 3 | 2 2 | 81 | | 0.870092 | | 1 3 | 3 2 | 82 | | -0.351591 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7440 % Double Excitation Contribution (+/-): 0.2405 % / 1.0156 % ||T1||/||T2|| : 8.8665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.357632 | | 1 3 | 3 2 | 82 | | 0.916274 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | 0.023558 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.028810 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022415 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= 0.438565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353605 9.622089 2 0.438665 11.936694 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= 0.438665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353605 9.622090 2 0.438665 11.936694 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.865641546186907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7852 % Double Excitation Contribution (+/-): 0.2585 % / 0.9563 % ||T1||/||T2|| : 9.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.931428 | | 1 3 | 2 2 | 81 | | 0.265622 | | 1 3 | 4 2 | 83 | | 0.210354 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.029668 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.036895 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.024078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0508 % Double Excitation Contribution (+/-): 0.1773 % / 0.7719 % ||T1||/||T2|| : 10.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.277213 | | 1 3 | 2 2 | 81 | | 0.870131 | | 1 3 | 3 2 | 82 | | -0.351601 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019485 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353675 9.623990 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.950631829365932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7911 % Double Excitation Contribution (+/-): 0.2570 % / 0.9519 % ||T1||/||T2|| : 9.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.931481 | | 1 3 | 2 2 | 81 | | 0.265562 | | 1 3 | 4 2 | 83 | | 0.210343 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.029524 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.036755 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.023940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021990 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.649515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6086354468 16.5618129855 2 0.6113692784 16.6362043279 3 0.6489212113 17.6580444032 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.695671531785592 @@ 4 2 -459.692937700171854 @@ 4 3 -459.655385767221503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5566 % Double Excitation Contribution : 4.4434 % ||T1||/||T2|| : 4.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689745 | | 3 2 | 1 2 | 31 | | 0.689745 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061103 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052293 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061103 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195506 Printed all double excitations greater than 0.042159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7548 % Double Excitation Contribution : 4.2452 % ||T1||/||T2|| : 4.7493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689745 | | 3 2 | 1 2 | 31 | | -0.689745 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049763 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049763 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049763 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195709 Printed all double excitations greater than 0.041208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1803 % Double Excitation Contribution : 3.8197 % ||T1||/||T2|| : 5.0180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.691234 | | 3 2 | 2 2 | 32 | | 0.691234 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009618 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009618 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010635 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010635 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.008732 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.008732 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008532 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.019211 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.013427 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.038509 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.010640 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009751 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.038509 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009751 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.014937 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.023027 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007895 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019679 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.023027 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019679 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.038509 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.023027 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009751 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019679 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008532 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.019211 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.014937 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.013427 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.038509 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.023027 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.010640 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007895 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009751 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019679 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012608 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.012371 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.008273 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016006 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012608 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012608 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.012371 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.012371 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012608 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.012371 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.008273 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016006 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.008273 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.008273 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016006 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016006 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.025956 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014841 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.025956 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.008940 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.008616 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017671 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013009 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008143 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012247 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.017622 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012499 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.016446 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.017622 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010916 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012499 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.022504 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010113 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017671 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.008046 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.025956 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.017622 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012499 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.009832 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.017092 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.026425 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.008616 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.016542 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017671 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.011025 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.010436 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.015686 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011273 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015018 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017671 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.016446 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.009832 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.017092 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.014841 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.025956 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.017622 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010916 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012499 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.008940 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.008616 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017671 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.010436 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.015686 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011273 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015018 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017671 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012247 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.026425 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.008616 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.016542 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017671 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.011025 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.022504 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010113 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013009 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008143 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017671 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.008046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.196143 Printed all double excitations greater than 0.007818 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= 0.648921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608636 16.561827 2 0.611370 16.636216 3 0.648922 17.658058 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.655385280985683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5566 % Double Excitation Contribution : 4.4434 % ||T1||/||T2|| : 4.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689745 | | 3 2 | 1 2 | 31 | | 0.689745 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061103 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052293 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061103 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195506 Printed all double excitations greater than 0.042159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7548 % Double Excitation Contribution : 4.2452 % ||T1||/||T2|| : 4.7493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689745 | | 3 2 | 1 2 | 31 | | -0.689745 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049763 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049763 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049763 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195709 Printed all double excitations greater than 0.041208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1803 % Double Excitation Contribution : 3.8197 % ||T1||/||T2|| : 5.0180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.691234 | | 3 2 | 2 2 | 32 | | 0.691234 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009618 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009618 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010635 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010635 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.008732 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.008732 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008532 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.019211 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.013427 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.038509 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.010640 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009751 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.038509 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009751 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.014937 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.023027 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007895 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019679 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.023027 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019679 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.038509 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.023027 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009751 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019679 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008532 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.019211 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.014937 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.013427 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.038509 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.023027 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.010640 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007895 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009751 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019679 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012608 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.012371 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.008273 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016006 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012608 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012608 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.012371 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.012371 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012608 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.012371 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.008273 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016006 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.008273 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.008273 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016006 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016006 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.025956 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014841 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.025956 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.008940 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.008616 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017671 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013009 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008143 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012247 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.017622 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012499 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.016446 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.017622 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010916 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012499 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.022504 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010113 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017671 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.008046 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.025956 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.017622 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012499 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.009832 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.017092 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.026425 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.008616 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.016542 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017671 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.011025 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.010436 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.015686 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011273 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015018 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017671 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.016446 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.009832 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.017092 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.014841 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.025956 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.017622 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010916 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012499 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.008940 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.008616 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017671 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.010436 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.015686 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011273 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015018 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017671 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012247 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.026425 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.008616 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.016542 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017671 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.011025 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.022504 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010113 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013009 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008143 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017671 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.008046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.196143 Printed all double excitations greater than 0.007818 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= 0.611370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608680 16.563019 2 0.611408 16.637246 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.692899434987964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5657 % Double Excitation Contribution : 4.4343 % ||T1||/||T2|| : 4.6424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689778 | | 3 2 | 1 2 | 31 | | 0.689778 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061041 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052214 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061041 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7620 % Double Excitation Contribution : 4.2380 % ||T1||/||T2|| : 4.7535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689771 | | 3 2 | 1 2 | 31 | | -0.689771 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049702 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049702 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049702 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041173 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608682 16.563083 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.695624856200538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5657 % Double Excitation Contribution : 4.4343 % ||T1||/||T2|| : 4.6424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689778 | | 3 2 | 1 2 | 31 | | 0.689778 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061041 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052214 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061041 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042116 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.621155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5916389403 16.0993145174 2 0.6127783571 16.6745473101 3 0.6210820624 16.9005026267 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.712668038266088 @@ 4 2 -459.691528621458644 @@ 4 3 -459.683224916112238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9653 % Double Excitation Contribution (+/-): 0.1802 % / 0.8545 % ||T1||/||T2|| : 9.7799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699897 | | 3 2 | 1 2 | 31 | | 0.699897 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023320 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6936 % Double Excitation Contribution (+/-): 0.2006 % / 1.1058 % ||T1||/||T2|| : 8.6918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.700877 | | 3 2 | 1 2 | 31 | | 0.700877 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029258 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1840 % Double Excitation Contribution (+/-): 0.1304 % / 0.6856 % ||T1||/||T2|| : 11.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.698152 | | 3 2 | 2 2 | 32 | | 0.698152 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019430 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018067 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= 0.621082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591639 16.099315 2 0.612778 16.674547 3 0.621082 16.900503 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.683224889503094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9653 % Double Excitation Contribution (+/-): 0.1802 % / 0.8545 % ||T1||/||T2|| : 9.7799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699897 | | 3 2 | 1 2 | 31 | | 0.699897 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023320 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6936 % Double Excitation Contribution (+/-): 0.2006 % / 1.1058 % ||T1||/||T2|| : 8.6918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.700877 | | 3 2 | 1 2 | 31 | | 0.700877 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029258 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1840 % Double Excitation Contribution (+/-): 0.1304 % / 0.6856 % ||T1||/||T2|| : 11.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.698152 | | 3 2 | 2 2 | 32 | | 0.698152 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019430 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018067 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= 0.612778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591640 16.099331 2 0.612778 16.674550 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.691528515044752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9653 % Double Excitation Contribution (+/-): 0.1802 % / 0.8545 % ||T1||/||T2|| : 9.7799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699897 | | 3 2 | 1 2 | 31 | | 0.699897 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023320 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6936 % Double Excitation Contribution (+/-): 0.2006 % / 1.1058 % ||T1||/||T2|| : 8.6918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.700877 | | 3 2 | 1 2 | 31 | | 0.700877 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029258 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022859 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591664 16.100002 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.712642783318074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9666 % Double Excitation Contribution (+/-): 0.1800 % / 0.8534 % ||T1||/||T2|| : 9.7861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699902 | | 3 2 | 1 2 | 31 | | 0.699902 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023293 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020331 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0326459887 Total MP2 energy: -460.2781910947 Total CC2 energy: -460.2789496407 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5504161 | 14.97758 | 120802.360 | 96.58 | | ^1A1 | 2 | 0.6156302 | 16.75215 | 135115.221 | 97.94 | | ^1A1 | 3 | 0.6526002 | 17.75815 | 143229.177 | 97.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5131483 | 13.96347 | 112623.024 | 99.16 | | ^3A1 | 2 | 0.5683485 | 15.46555 | 124738.084 | 99.51 | | ^3A1 | 3 | 0.5834406 | 15.87623 | 128050.420 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3731868 | 10.15493 | 81905.039 | 97.13 | | ^1B1 | 2 | 0.4800454 | 13.06270 | 105357.780 | 97.60 | | ^1B1 | 3 | 0.5792829 | 15.76309 | 127137.900 | 97.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3567053 | 9.70645 | 78287.770 | 99.16 | | ^3B1 | 2 | 0.4422663 | 12.03468 | 97066.234 | 99.38 | | ^3B1 | 3 | 0.5640444 | 15.34843 | 123793.433 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3731868 | 10.15493 | 81905.039 | 97.13 | | ^1B2 | 2 | 0.4800454 | 13.06270 | 105357.780 | 97.60 | | ^1B2 | 3 | 0.5792829 | 15.76309 | 127137.900 | 97.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3567053 | 9.70645 | 78287.770 | 99.16 | | ^3B2 | 2 | 0.4422663 | 12.03468 | 97066.234 | 99.38 | | ^3B2 | 3 | 0.5640444 | 15.34843 | 123793.433 | 99.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6156305 | 16.75216 | 135115.273 | 97.52 | | ^1A2 | 2 | 0.6185515 | 16.83164 | 135756.357 | 97.64 | | ^1A2 | 3 | 0.6569217 | 17.87575 | 144177.644 | 97.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5963452 | 16.22738 | 130882.641 | 99.35 | | ^3A2 | 2 | 0.6202975 | 16.87915 | 136139.558 | 99.25 | | ^3A2 | 3 | 0.6255189 | 17.02124 | 137285.529 | 99.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7285335834 2 ^1A1 -459.6633193926 3 ^1A1 -459.6263494870 1 ^3A1 -459.7658013822 2 ^3A1 -459.7106011041 3 ^3A1 -459.6955089933 1 ^1B1 -459.9057628220 2 ^1B1 -459.7989042707 3 ^1B1 -459.6996667392 1 ^3B1 -459.9222443122 2 ^3B1 -459.8366833341 3 ^3B1 -459.7149052528 1 ^1B2 -459.9057628220 2 ^1B2 -459.7989042707 3 ^1B2 -459.6996667392 1 ^3B2 -459.9222443122 2 ^3B2 -459.8366833341 3 ^3B2 -459.7149052528 1 ^1A2 -459.6633191520 2 ^1A2 -459.6603981615 3 ^1A2 -459.6220279535 1 ^3A2 -459.6826044431 2 ^3A2 -459.6586521687 3 ^3A2 -459.6534307378 Total SCF energy: -460.0326459887 Total RSTAR energy: -460.2789496407 Total CCSD energy: -460.2961018802 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5454330 | 14.84199 | 119708.696 | 95.15 | | ^1A1 | 2 | 0.6105720 | 16.61451 | 134005.073 | 96.82 | | ^1A1 | 3 | 0.6447615 | 17.54485 | 141508.795 | 95.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5085690 | 13.83887 | 111617.983 | 98.85 | | ^3A1 | 2 | 0.5666029 | 15.41805 | 124354.959 | 99.35 | | ^3A1 | 3 | 0.5794592 | 15.76789 | 127176.594 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3712969 | 10.10350 | 81490.252 | 96.29 | | ^1B1 | 2 | 0.4756762 | 12.94381 | 104398.849 | 96.47 | | ^1B1 | 3 | 0.5741635 | 15.62378 | 126014.317 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3549633 | 9.65904 | 77905.444 | 98.98 | | ^3B1 | 2 | 0.4393392 | 11.95503 | 96423.811 | 99.17 | | ^3B1 | 3 | 0.5600798 | 15.24055 | 122923.299 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3712969 | 10.10350 | 81490.252 | 96.29 | | ^1B2 | 2 | 0.4756762 | 12.94381 | 104398.849 | 96.47 | | ^1B2 | 3 | 0.5741635 | 15.62378 | 126014.317 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3549633 | 9.65904 | 77905.444 | 98.98 | | ^3B2 | 2 | 0.4393392 | 11.95503 | 96423.811 | 99.17 | | ^3B2 | 3 | 0.5600798 | 15.24055 | 122923.299 | 98.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6105720 | 16.61451 | 134005.053 | 96.18 | | ^1A2 | 2 | 0.6131619 | 16.68498 | 134573.472 | 96.35 | | ^1A2 | 3 | 0.6495148 | 17.67420 | 142552.026 | 96.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5930871 | 16.13872 | 130167.573 | 99.11 | | ^3A2 | 2 | 0.6142534 | 16.71469 | 134813.048 | 98.89 | | ^3A2 | 3 | 0.6211550 | 16.90249 | 136327.770 | 99.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7506689216 2 ^1A1 -459.6855298376 3 ^1A1 -459.6513403630 1 ^3A1 -459.7875329269 2 ^3A1 -459.7294989893 3 ^3A1 -459.7166426777 1 ^1B1 -459.9248049709 2 ^1B1 -459.8204257215 3 ^1B1 -459.7219384017 1 ^3B1 -459.9411385570 2 ^3B1 -459.8567626662 3 ^3B1 -459.7360221123 1 ^1B2 -459.9248049709 2 ^1B2 -459.8204257215 3 ^1B2 -459.7219384017 1 ^3B2 -459.9411385570 2 ^3B2 -459.8567626662 3 ^3B2 -459.7360221123 1 ^1A2 -459.6855299258 2 ^1A2 -459.6829400212 3 ^1A2 -459.6465870530 1 ^3A2 -459.7030147729 2 ^3A2 -459.6818484315 3 ^3A2 -459.6749468480 Total SCF energy: -460.0326459887 Total RSTAR energy: -460.2961018802 Total CC3 energy: -460.3043069785 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5431095 | 14.77876 | 119198.748 | 94.05 | | ^1A1 | 2 | 0.6086849 | 16.56316 | 133590.887 | 96.31 | | ^1A1 | 3 | 0.6432557 | 17.50388 | 141178.317 | 94.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5074057 | 13.80721 | 111362.686 | 98.61 | | ^3A1 | 2 | 0.5659385 | 15.39997 | 124209.148 | 99.26 | | ^3A1 | 3 | 0.5788863 | 15.75230 | 127050.858 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3694243 | 10.05255 | 81079.252 | 95.64 | | ^1B1 | 2 | 0.4743175 | 12.90684 | 104100.658 | 96.03 | | ^1B1 | 3 | 0.5719340 | 15.56312 | 125525.000 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3536751 | 9.62399 | 77622.722 | 98.79 | | ^3B1 | 2 | 0.4386654 | 11.93669 | 96275.933 | 99.05 | | ^3B1 | 3 | 0.5584283 | 15.19561 | 122560.850 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3694243 | 10.05255 | 81079.252 | 95.64 | | ^1B2 | 2 | 0.4743175 | 12.90684 | 104100.658 | 96.03 | | ^1B2 | 3 | 0.5719340 | 15.56312 | 125525.000 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3536751 | 9.62399 | 77622.722 | 98.79 | | ^3B2 | 2 | 0.4386654 | 11.93669 | 96275.933 | 99.05 | | ^3B2 | 3 | 0.5584283 | 15.19561 | 122560.850 | 98.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6086821 | 16.56308 | 133590.283 | 95.57 | | ^1A2 | 2 | 0.6114075 | 16.63725 | 134188.444 | 95.76 | | ^1A2 | 3 | 0.6489217 | 17.65806 | 142421.849 | 96.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5916642 | 16.10000 | 129855.280 | 98.97 | | ^3A2 | 2 | 0.6127785 | 16.67455 | 134489.326 | 98.69 | | ^3A2 | 3 | 0.6210821 | 16.90050 | 136311.761 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7611975167 2 ^1A1 -459.6956221065 3 ^1A1 -459.6610512295 1 ^3A1 -459.7969012423 2 ^3A1 -459.7383684519 3 ^3A1 -459.7254206718 1 ^1B1 -459.9348827211 2 ^1B1 -459.8299894782 3 ^1B1 -459.7323729897 1 ^3B1 -459.9506318294 2 ^3B1 -459.8656415462 3 ^3B1 -459.7458786515 1 ^1B2 -459.9348827211 2 ^1B2 -459.8299894782 3 ^1B2 -459.7323729897 1 ^3B2 -459.9506318294 2 ^3B2 -459.8656415462 3 ^3B2 -459.7458786515 1 ^1A2 -459.6956248562 2 ^1A2 -459.6928994350 3 ^1A2 -459.6553852810 1 ^3A2 -459.7126427833 2 ^3A2 -459.6915285150 3 ^3A2 -459.6832248895 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3950.266 1002.030 Date and time (Linux) : Thu Jan 16 09:30:01 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 5 minutes 51 seconds Total wall time used in DALTON: 16 minutes 42 seconds Date and time (Linux) : Thu Jan 16 09:30:01 2020 Host name : nazare094.cluster