************************************************************************ *************** 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 08:11:26 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ 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 3.300 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 0.09244385 Isotope 1 1 : 0.00000000 0.00000000 -3.20755615 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 -3.2075561535 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.987278 0.000000 1.000000 0.000000 IC 2.987278 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 169177.11 MHz ( 5.643141 cm-1) @ Nuclear repulsion energy : 5.151515151515 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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 -1.63601076 -4.15832431 -13.87067687 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 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 -104.884257 -10.683723 -8.072319 -2.407274 -0.661603 -0.333481 -0.222224 -0.189731 -0.021535 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 08:11:26 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** 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 -Implicit frozen core calculation -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 -459.965949559 9.63D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003959 @ MULPOP H 0.03; Cl -0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.016524104 2.01D-01 -5.06D-02 5 2 2 0 Virial theorem: -V/T = 2.000256 @ MULPOP H 0.19; Cl -0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.019915080 5.78D-02 -3.39D-03 5 2 2 0 Virial theorem: -V/T = 2.001136 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.020266779 1.22D-02 -3.52D-04 5 2 2 0 Virial theorem: -V/T = 2.000896 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 5 -460.020294405 2.84D-03 -2.76D-05 5 2 2 0 Virial theorem: -V/T = 2.000913 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 6 -460.020295744 6.00D-04 -1.34D-06 5 2 2 0 Virial theorem: -V/T = 2.000920 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.020295784 4.65D-05 -4.08D-08 5 2 2 0 Virial theorem: -V/T = 2.000922 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.020295785 8.40D-06 -2.61D-10 5 2 2 0 Virial theorem: -V/T = 2.000922 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.020295785 8.04D-07 -7.62D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.020295784691 8.04D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86130722 -10.57711050 -8.04537749 -1.06199459 -0.52759433 0.02195166 0.54932489 0.72423309 0.82064826 0.98823671 1.04101035 1.93548230 3.14194606 2 B1 -8.04202063 -0.46325724 0.75201144 0.94400180 1.50287838 3 B2 -8.04202063 -0.46325724 0.75201144 0.94400180 1.50287838 4 A2 0.98823671 E(LUMO) : 0.02195166 au (symmetry 1) - E(HOMO) : -0.46325724 au (symmetry 2) ------------------------------------------ gap : 0.48520889 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.020295784691 @ Nuclear repulsion: 5.151515151515 @ Electronic energy: -465.171810936206 @ Final gradient norm: 0.000000804425 Date and time (Linux) : Thu Jan 16 08:11:26 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 -0.0003 -0.0002 0.1297 0.5587 0.5609 2.0184 2 H :s -0.0000 -0.0004 0.0003 -0.0419 -0.0668 0.5957 -2.3787 3 H :pz 0.0000 -0.0000 -0.0001 0.0130 0.0335 -0.0118 0.0520 4 Cl :s 1.0000 0.0000 0.0000 -0.0010 -0.0003 0.0062 -0.0005 5 Cl :s 0.0001 -1.0012 0.0041 -0.0080 -0.0079 0.0324 -0.0073 6 Cl :s 0.0008 -0.0082 -0.0021 0.9572 -0.1911 -0.1526 0.0054 7 Cl :s 0.0002 -0.0018 0.0006 0.0164 -0.0388 -0.3088 0.2503 8 Cl :pz -0.0000 0.0045 1.0001 0.0017 0.0053 -0.0078 0.0139 9 Cl :pz 0.0000 0.0008 0.0002 -0.0170 -0.7224 0.5723 0.2793 10 Cl :pz -0.0000 -0.0009 -0.0011 -0.0011 0.0165 0.3255 -0.3689 11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0023 -0.0602 12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0023 -0.0602 13 Cl :dzz -0.0003 0.0027 0.0002 0.0049 0.0336 0.0330 0.1617 Orbital 8 9 10 11 12 13 1 H :s -0.1649 -0.2080 0.0000 0.9456 0.1879 -0.0154 2 H :s 0.2372 0.8553 -0.0000 -0.5436 0.4836 0.2318 3 H :pz -0.0987 0.1825 0.0000 -0.2760 1.1121 -0.0477 4 Cl :s 0.1326 0.1259 -0.0000 0.0487 0.0627 -0.0073 5 Cl :s 0.8554 0.8086 -0.0000 0.3238 0.3842 -0.6657 6 Cl :s 2.0790 1.8486 -0.0000 0.8052 0.6419 -3.7449 7 Cl :s -3.0136 -2.9752 0.0000 -1.0836 -1.5338 -0.1457 8 Cl :pz 0.1185 -0.1394 0.0000 -0.1040 -0.0352 -0.0141 9 Cl :pz 1.1145 -1.2184 0.0000 -0.9458 -0.0327 -0.0990 10 Cl :pz -1.2628 1.6998 0.0000 1.1269 0.6416 0.1968 11 Cl :dxx 0.1979 0.0358 -0.5000 0.2511 0.2766 1.0385 12 Cl :dyy 0.1979 0.0358 0.5000 0.2511 0.2766 1.0385 13 Cl :dzz 0.1202 0.4082 0.0000 -0.3633 -0.2535 1.0227 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0001 0.0116 0.0750 -0.2376 0.9815 2 Cl :px 0.9999 -0.0005 -0.1898 -0.0176 0.0316 3 Cl :px -0.0031 0.9738 -1.7988 -0.1396 0.2194 4 Cl :px 0.0011 0.0288 2.0412 0.1940 -0.3513 5 Cl :dxz -0.0002 -0.0079 -0.0451 0.9513 0.3146 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0001 0.0116 0.0750 -0.2376 0.9815 2 Cl :py 0.9999 -0.0005 -0.1898 -0.0176 0.0316 3 Cl :py -0.0031 0.9738 -1.7988 -0.1396 0.2194 4 Cl :py 0.0011 0.0288 2.0412 0.1940 -0.3513 5 Cl :dyz -0.0002 -0.0079 -0.0451 0.9513 0.3146 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:11:26 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8613 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5771 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0454 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0420 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0420 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.1742380495882117 Iter. 1: Coupled cluster CC2 energy : -460.1742179063325011 Iter. 2: Coupled cluster CC2 energy : -460.1751534518768381 Iter. 3: Coupled cluster CC2 energy : -460.1752948747478058 Iter. 4: Coupled cluster CC2 energy : -460.1752894051662679 Iter. 5: Coupled cluster CC2 energy : -460.1752895058852459 Iter. 6: Coupled cluster CC2 energy : -460.1752894370608260 Iter. 7: Coupled cluster CC2 energy : -460.1752894350113934 CC2 energy converged to within 0.10D-07 is -460.175289435011 Final 2-norm of the CC vector function: 2.63812513D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0202957847 Total MP2 energy: -460.1742380496 Total CC2 energy: -460.1752894350 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.303 Start vector guessed from diagonal ... selected element no.431 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3562795561 9.6948598882 2 0.6803756541 18.5139633300 3 0.7969569800 21.6863025826 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.819009878873487 @@ 1 2 -459.494913780939839 @@ 1 3 -459.378332454972735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6191 % Double Excitation Contribution : 2.3809 % ||T1||/||T2|| : 6.4031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.977157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.039335 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.070663 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.044757 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.034273 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.034273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9354 % Double Excitation Contribution : 11.0646 % ||T1||/||T2|| : 2.8351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.920481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.176924 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.118723 | | 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | -0.066900 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | 0.066900 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.066900 | | 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | 0.066900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.188611 Printed all double excitations greater than 0.066527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5316 % Double Excitation Contribution : 5.4684 % ||T1||/||T2|| : 4.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | -0.952418 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.177933 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046769 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1631660366 4.4399737128 2 0.6278112602 17.0836134119 3 0.7131713203 19.4063788040 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.012123398378492 @@ 1 2 -459.547478174839853 @@ 1 3 -459.462118114719317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6573 % Double Excitation Contribution (+/-): 0.0858 % / 0.2568 % ||T1||/||T2|| : 17.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.015593 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.012826 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.011836 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016126 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.014863 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.014863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199657 Printed all double excitations greater than 0.011708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6049 % Double Excitation Contribution (+/-): 0.1022 % / 1.2929 % ||T1||/||T2|| : 8.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.932912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.047470 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.024293 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.024293 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.029415 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.029415 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.029415 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.029415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4347 % Double Excitation Contribution (+/-): 0.1307 % / 0.4346 % ||T1||/||T2|| : 13.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.979070 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.016181 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019128 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.031932 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.015143 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.015179 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.015554 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.015179 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.015554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015037 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1613342311 4.3901277497 2 0.6760315895 18.3957553190 3 0.8226992934 22.3867865616 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.013955203875128 @@ 2 2 -459.499257845545912 @@ 2 3 -459.352590141624830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4986 % Double Excitation Contribution : 4.5014 % ||T1||/||T2|| : 4.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.971281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.153001 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.047004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1633 % Double Excitation Contribution : 6.8367 % ||T1||/||T2|| : 3.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.957349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.060672 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.194835 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.072458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193042 Printed all double excitations greater than 0.052294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5775 % Double Excitation Contribution : 2.4225 % ||T1||/||T2|| : 6.3466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.979588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.056007 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.032153 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035930 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.035224 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034919 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031129 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.606 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408165754 3.8318139371 2 0.6686437394 18.1947216937 3 0.7843151710 21.3423014598 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.034472859583559 @@ 2 2 -459.506645695564146 @@ 2 3 -459.390974264011902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9658 % Double Excitation Contribution (+/-): 0.1609 % / 0.8733 % ||T1||/||T2|| : 9.7821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.986454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.063527 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.022687 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.022265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7648 % Double Excitation Contribution (+/-): 0.6837 % / 1.5515 % ||T1||/||T2|| : 6.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969397 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.070605 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.094605 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.033666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2614 % Double Excitation Contribution (+/-): 0.1738 % / 0.5648 % ||T1||/||T2|| : 11.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.972656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.036502 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.021417 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.017824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017188 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.178 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1613342311 4.3901277497 2 0.6760315895 18.3957553190 3 0.8226992934 22.3867865616 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.013955203875128 @@ 3 2 -459.499257845545912 @@ 3 3 -459.352590141624830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4986 % Double Excitation Contribution : 4.5014 % ||T1||/||T2|| : 4.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.971281 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.153001 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.047004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1633 % Double Excitation Contribution : 6.8367 % ||T1||/||T2|| : 3.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.957349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.194835 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.072458 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.060672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193042 Printed all double excitations greater than 0.052294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5775 % Double Excitation Contribution : 2.4225 % ||T1||/||T2|| : 6.3466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.979588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.032153 | | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035930 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034919 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.056007 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.035224 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031129 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.628 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408165754 3.8318139371 2 0.6686437394 18.1947216937 3 0.7843151710 21.3423014598 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.034472859583559 @@ 3 2 -459.506645695564146 @@ 3 3 -459.390974264011902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9658 % Double Excitation Contribution (+/-): 0.1609 % / 0.8733 % ||T1||/||T2|| : 9.7821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.986454 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.063527 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.022687 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.022265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7648 % Double Excitation Contribution (+/-): 0.6837 % / 1.5515 % ||T1||/||T2|| : 6.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.070605 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.094605 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.033666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2614 % Double Excitation Contribution (+/-): 0.1738 % / 0.5648 % ||T1||/||T2|| : 11.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.972656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.021417 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.017824 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.036502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017188 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8488551644 23.0985240168 2 0.8497340428 23.1224395161 3 0.9634118952 26.2157712320 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.326434270621519 @@ 4 2 -459.325555392166507 @@ 4 3 -459.211877539838042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4486 % Double Excitation Contribution : 1.5514 % ||T1||/||T2|| : 7.9660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701507 | | 3 2 | 1 1 | 3 | | 0.701507 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031507 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031507 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031507 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1486 % Double Excitation Contribution : 1.8514 % ||T1||/||T2|| : 7.2810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700475 | | 3 2 | 1 1 | 3 | | 0.700475 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031463 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031463 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.057567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7403 % Double Excitation Contribution : 72.2597 % ||T1||/||T2|| : 0.6196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.370740 | | 3 2 | 2 1 | 4 | | 0.370740 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.847477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.105338 Printed all double excitations greater than 0.170011 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.521 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8107627867 22.0619776930 2 0.8518266213 23.1793814732 3 0.9311396622 25.3375991009 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.364526648275898 @@ 4 2 -459.323462813684046 @@ 4 3 -459.244149772823050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6038 % Double Excitation Contribution (+/-): 0.0972 % / 0.2990 % ||T1||/||T2|| : 15.8547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704292 | | 3 2 | 1 1 | 3 | | 0.704292 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014659 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014659 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | 0.012891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199603 Printed all double excitations greater than 0.012590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4634 % Double Excitation Contribution (+/-): 0.0909 % / 0.4457 % ||T1||/||T2|| : 13.6149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.705138 | | 3 2 | 1 1 | 3 | | -0.705138 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.029386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5521 % Double Excitation Contribution (+/-): 0.0870 % / 0.3609 % ||T1||/||T2|| : 14.9083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.699451 | | 3 2 | 2 1 | 4 | | 0.699451 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.015457 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015747 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015747 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.015457 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | -0.016066 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017904 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199552 Printed all double excitations greater than 0.013385 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1752894350113934 Iter. 1: Coupled cluster CCSD energy : -460.1889437674963119 Iter. 2: Coupled cluster CCSD energy : -460.1940990677520631 Iter. 3: Coupled cluster CCSD energy : -460.1945279199457559 Iter. 4: Coupled cluster CCSD energy : -460.1945142061121601 Iter. 5: Coupled cluster CCSD energy : -460.1944929253759256 Iter. 6: Coupled cluster CCSD energy : -460.1944981765972216 Iter. 7: Coupled cluster CCSD energy : -460.1944975375563445 Iter. 8: Coupled cluster CCSD energy : -460.1944975277246499 CCSD energy converged to within 0.10D-07 is -460.194497527725 Final 2-norm of the CC vector function: 8.91414688D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0202957847 Total RSTAR energy: -460.1752894350 Total CCSD energy: -460.1944975277 +--------------------------------------------+ ! 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: 551 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 0.3547908476 9.6543500684 2 0.5689547708 15.4820468669 3 0.6550206102 17.8240174892 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.839706680117558 @@ 1 2 -459.625542756904338 @@ 1 3 -459.539476917540867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3156 % Double Excitation Contribution : 5.6844 % ||T1||/||T2|| : 4.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.958215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.051102 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.165651 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.056528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194232 Printed all double excitations greater than 0.047684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9214 % Double Excitation Contribution : 49.0786 % ||T1||/||T2|| : 1.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.665057 | | 1 1 | 1 2 | 9 | | 0.162631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.155964 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.456743 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.161514 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.261771 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.261771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.142718 Printed all double excitations greater than 0.140112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5903 % Double Excitation Contribution : 85.4097 % ||T1||/||T2|| : 0.4133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.214117 | | 1 1 | 1 2 | 9 | | 0.168487 | | 1 1 | 2 2 | 10 | | -0.197306 | | 1 1 | 6 2 | 14 | | -0.145268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.594977 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.405961 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.405961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9044 Printed all single excitations greater than 0.076394 Printed all double excitations greater than 0.184835 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.1668556298 4.5403726507 2 0.5924177018 16.1205056956 3 0.7128930849 19.3988076335 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.027641897902072 @@ 1 2 -459.602079825955798 @@ 1 3 -459.481604442836840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5314 % Double Excitation Contribution (+/-): 0.0884 % / 0.3803 % ||T1||/||T2|| : 14.5736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018127 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.016532 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.014726 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015895 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018392 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6593 % Double Excitation Contribution (+/-): 0.1020 % / 4.2387 % ||T1||/||T2|| : 4.6944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.935262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.107868 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.051486 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051747 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051747 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.051486 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051747 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195611 Printed all double excitations greater than 0.041669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8428 % Double Excitation Contribution (+/-): 0.1206 % / 1.0366 % ||T1||/||T2|| : 9.2420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.975014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.066420 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.022819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021515 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.1506213350 4.0986150156 2 0.5833962687 15.8750200143 3 0.6778056957 18.4440312066 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.043876192771563 @@ 2 2 -459.611101259023258 @@ 2 3 -459.516691831979813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8862 % Double Excitation Contribution : 11.1138 % ||T1||/||T2|| : 2.8280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.936175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.279504 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.069295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.188559 Printed all double excitations greater than 0.066675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0275 % Double Excitation Contribution : 87.9725 % ||T1||/||T2|| : 0.3698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.280187 | | 1 2 | 2 1 | 8 | | -0.159067 | | 1 2 | 6 1 | 12 | | -0.119123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.892418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.069361 Printed all double excitations greater than 0.187587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2397 % Double Excitation Contribution : 15.7603 % ||T1||/||T2|| : 2.3119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.910811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.268361 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.101317 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.184181 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.097097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.183564 Printed all double excitations greater than 0.079399 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.1354806709 3.6866165885 2 0.5324154440 14.4877612050 3 0.6700482319 18.2329398772 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.059016856837786 @@ 2 2 -459.662082083761504 @@ 2 3 -459.524449295832255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6237 % Double Excitation Contribution (+/-): 0.1088 % / 2.2675 % ||T1||/||T2|| : 6.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.979173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.123549 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.035468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3037 % Double Excitation Contribution (+/-): 1.5509 % / 73.1453 % ||T1||/||T2|| : 0.5820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.402362 | | 1 2 | 2 1 | 8 | | -0.174752 | | 1 2 | 6 1 | 12 | | -0.228139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.816912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.100606 Printed all double excitations greater than 0.172854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6084 % Double Excitation Contribution (+/-): 0.2457 % / 3.1459 % ||T1||/||T2|| : 5.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.960914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.099131 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.106760 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.042728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036833 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.1506213350 4.0986150156 2 0.5833962687 15.8750200143 3 0.6778056957 18.4440312066 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.043876192771563 @@ 3 2 -459.611101259023258 @@ 3 3 -459.516691831979813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8862 % Double Excitation Contribution : 11.1138 % ||T1||/||T2|| : 2.8280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.936175 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.279504 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.069295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.188559 Printed all double excitations greater than 0.066675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0275 % Double Excitation Contribution : 87.9725 % ||T1||/||T2|| : 0.3698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.280187 | | 1 3 | 2 1 | 9 | | -0.159067 | | 1 3 | 6 1 | 13 | | -0.119123 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.892418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.069361 Printed all double excitations greater than 0.187587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2397 % Double Excitation Contribution : 15.7603 % ||T1||/||T2|| : 2.3119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.910811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.184181 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.097097 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.268361 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.101317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.183564 Printed all double excitations greater than 0.079399 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.1354806709 3.6866165885 2 0.5324154440 14.4877612050 3 0.6700482319 18.2329398772 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.059016856837786 @@ 3 2 -459.662082083761504 @@ 3 3 -459.524449295832255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6237 % Double Excitation Contribution (+/-): 0.1088 % / 2.2675 % ||T1||/||T2|| : 6.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.979173 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.123549 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.035468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3037 % Double Excitation Contribution (+/-): 1.5509 % / 73.1453 % ||T1||/||T2|| : 0.5820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.402362 | | 1 3 | 2 1 | 9 | | -0.174752 | | 1 3 | 6 1 | 13 | | -0.228139 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.816912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.100606 Printed all double excitations greater than 0.172854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6084 % Double Excitation Contribution (+/-): 0.2457 % / 3.1459 % ||T1||/||T2|| : 5.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.960914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.106760 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.042728 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.099131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036833 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.6158960478 16.7593839906 2 0.8406183165 22.8743879849 3 0.8438709508 22.9628966647 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.578601479906524 @@ 4 2 -459.353879211197977 @@ 4 3 -459.350626576967727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3124 % Double Excitation Contribution : 99.6876 % ||T1||/||T2|| : 0.0560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.031119 | | 2 3 | 2 1 | 7 | | 0.024304 | | 3 2 | 1 1 | 3 | | 0.031119 | | 3 2 | 2 1 | 4 | | 0.024304 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.957300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.011179 Printed all double excitations greater than 0.199687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6392 % Double Excitation Contribution : 3.3608 % ||T1||/||T2|| : 5.3623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695122 | | 3 2 | 1 1 | 3 | | 0.695122 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039883 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039883 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039883 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196610 Printed all double excitations greater than 0.036665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6747 % Double Excitation Contribution : 3.3253 % ||T1||/||T2|| : 5.3919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695158 | | 3 2 | 1 1 | 3 | | 0.695158 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038188 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038188 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.037335 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.036536 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.036536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036471 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.5601702528 15.2430079729 2 0.8053288631 21.9141131095 3 0.8433338454 22.9482812843 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.634327274888278 @@ 4 2 -459.389168664614033 @@ 4 3 -459.351163682328661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9143 % Double Excitation Contribution (+/-): 0.2359 % / 98.8498 % ||T1||/||T2|| : 0.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.053362 | | 2 3 | 2 1 | 7 | | -0.041518 | | 3 2 | 1 1 | 3 | | 0.053362 | | 3 2 | 2 1 | 4 | | 0.041518 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.952868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.019124 Printed all double excitations greater than 0.199084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2316 % Double Excitation Contribution (+/-): 0.0994 % / 0.6690 % ||T1||/||T2|| : 11.3640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703200 | | 3 2 | 1 1 | 3 | | 0.703200 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.017659 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019168 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019168 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.017659 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.017668 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.017668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9877 % Double Excitation Contribution (+/-): 0.1229 % / 0.8894 % ||T1||/||T2|| : 9.8888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703458 | | 3 2 | 1 1 | 3 | | -0.703458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.014211 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | 0.005050 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.013068 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.007360 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | 0.005050 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.006176 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.007360 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.006176 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.013068 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009006 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.004789 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.017426 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006587 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006042 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005559 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.004242 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011913 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009356 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006144 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011913 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004723 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004874 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009883 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005773 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006144 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011913 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009006 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.004789 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.017426 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006587 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006042 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004723 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005559 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.004874 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009883 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.004242 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005773 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011913 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009356 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.004721 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.017147 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.007310 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.004401 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.010252 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.016237 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.006570 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.004721 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.006311 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.009719 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.006103 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.006476 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.016903 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.004401 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.010252 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.006570 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.004721 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.006311 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.004721 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.004166 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.007676 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.004095 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.004166 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.010823 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.009719 | | 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | -0.004511 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.009719 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.007676 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.006435 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.010823 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.008083 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.006103 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.006103 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.009719 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.006103 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.016903 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.006476 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | -0.004513 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.004095 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.006411 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | -0.004511 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.006978 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | -0.006845 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015522 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004124 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006144 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015522 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004124 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007538 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (-) 338 | -0.004204 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005747 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004030 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004490 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.004038 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015522 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007160 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.017967 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.016547 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.005499 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.006198 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006144 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015522 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004124 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004124 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (-) 272 | 0.004204 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005747 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004030 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004490 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.004038 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004740 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.008041 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007160 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.017967 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.016547 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004740 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.005499 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.006198 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.008041 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.004024 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1944975277246499 Iter. 1: Coupled cluster CC3 energy : -460.1974958476012034 Iter. 2: Coupled cluster CC3 energy : -460.1978431128238753 Iter. 3: Coupled cluster CC3 energy : -460.1980652159215879 Iter. 4: Coupled cluster CC3 energy : -460.1980833746253552 Iter. 5: Coupled cluster CC3 energy : -460.1980820442337858 Iter. 6: Coupled cluster CC3 energy : -460.1980809192065749 Iter. 7: Coupled cluster CC3 energy : -460.1980806401386985 Iter. 8: Coupled cluster CC3 energy : -460.1980806214336894 Iter. 9: Coupled cluster CC3 energy : -460.1980806266753348 CC3 energy converged to within 0.10D-07 is -460.198080626675 Final 2-norm of the CC vector function: 3.39389271D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0202957847 Total RSTAR energy: -460.1944975277 Total CC3 energy: -460.1980806267 +--------------------------------------------+ ! 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: 551 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= 0.655021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3494852681 9.5099779071 2 0.5235273606 14.2459041530 3 0.6085451756 16.5593565825 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.848595358536045 @@ 1 2 -459.674553266100418 @@ 1 3 -459.589535451070844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3013 % Double Excitation Contribution : 6.6987 % ||T1||/||T2|| : 3.7321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.953461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058501 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.188644 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.054580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193185 Printed all double excitations greater than 0.051764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2366 % Double Excitation Contribution : 69.7634 % ||T1||/||T2|| : 0.6583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.491956 | | 1 1 | 1 2 | 9 | | 0.177317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.461932 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.420908 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.420908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9172 Printed all single excitations greater than 0.109976 Printed all double excitations greater than 0.167049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4769 % Double Excitation Contribution : 84.5231 % ||T1||/||T2|| : 0.4279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.216308 | | 1 1 | 1 2 | 9 | | 0.251968 | | 1 1 | 2 2 | 10 | | -0.133406 | | 1 1 | 6 2 | 14 | | -0.147251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.597874 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.426773 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.426773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.078682 Printed all double excitations greater than 0.183873 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= 0.608545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349648 9.514414 2 0.524766 14.279621 3 0.609570 16.587240 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= 0.609570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349645 9.514324 2 0.524745 14.279051 3 0.609550 16.586703 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.588530500204797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3209 % Double Excitation Contribution : 6.6791 % ||T1||/||T2|| : 3.7379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.953555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058332 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.188225 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.054639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6795 % Double Excitation Contribution : 69.3205 % ||T1||/||T2|| : 0.6653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.495934 | | 1 1 | 1 2 | 9 | | 0.177753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.463264 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.417176 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.417176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9166 Printed all single excitations greater than 0.110778 Printed all double excitations greater than 0.166518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1667 % Double Excitation Contribution : 84.8333 % ||T1||/||T2|| : 0.4228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.210814 | | 1 1 | 1 2 | 9 | | 0.250289 | | 1 1 | 2 2 | 10 | | -0.134132 | | 1 1 | 6 2 | 14 | | -0.147053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.596443 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.429258 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.429258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.077889 Printed all double excitations greater than 0.184210 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= 0.524745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349922 9.521857 2 0.526838 14.336003 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= 0.526838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349916 9.521693 2 0.526801 14.334996 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.671279203186089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3519 % Double Excitation Contribution : 6.6481 % ||T1||/||T2|| : 3.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.953699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057990 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.187603 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.054748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4392 % Double Excitation Contribution : 68.5608 % ||T1||/||T2|| : 0.6772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.502696 | | 1 1 | 1 2 | 9 | | 0.178443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.465501 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.410745 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.410745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.112141 Printed all double excitations greater than 0.165603 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350447 9.536150 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350446 9.536115 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.847634852349756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4183 % Double Excitation Contribution : 6.5817 % ||T1||/||T2|| : 3.7675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.954008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057507 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.186133 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.054952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193306 Printed all double excitations greater than 0.051310 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.712893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1677185797 4.5638547104 2 0.5864043109 15.9568730050 3 0.7114810455 19.3603840880 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.030362047010954 @@ 1 2 -459.611676315823559 @@ 1 3 -459.486599581147573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4998 % Double Excitation Contribution (+/-): 0.0913 % / 0.4089 % ||T1||/||T2|| : 14.1033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020119 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.017521 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.015337 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016260 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018927 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7029 % Double Excitation Contribution (+/-): 0.1217 % / 5.1754 % ||T1||/||T2|| : 4.2283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.931184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.126508 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.052815 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057171 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057171 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.052815 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057171 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6681 % Double Excitation Contribution (+/-): 0.1340 % / 1.1978 % ||T1||/||T2|| : 8.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.973900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.024044 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.074039 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 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= 0.711481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167719 4.563863 2 0.586404 15.956871 3 0.711482 19.360409 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.486598666152304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4998 % Double Excitation Contribution (+/-): 0.0913 % / 0.4089 % ||T1||/||T2|| : 14.1033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020119 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.017521 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.015337 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016260 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018927 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7029 % Double Excitation Contribution (+/-): 0.1217 % / 5.1754 % ||T1||/||T2|| : 4.2283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.931184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.126508 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.052815 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057171 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057171 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.052815 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057171 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6681 % Double Excitation Contribution (+/-): 0.1340 % / 1.1978 % ||T1||/||T2|| : 8.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.973900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.024044 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.074038 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 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= 0.586404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167779 4.565491 2 0.586862 15.969323 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= 0.586862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167779 4.565488 2 0.586862 15.969324 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.611218767477510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5013 % Double Excitation Contribution (+/-): 0.0911 % / 0.4076 % ||T1||/||T2|| : 14.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020002 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.017477 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.015317 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016243 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018906 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7624 % Double Excitation Contribution (+/-): 0.1205 % / 5.1171 % ||T1||/||T2|| : 4.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.931424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.125275 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.052778 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056894 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056894 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.052778 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056894 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045772 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167959 4.570386 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167959 4.570385 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.030122066083550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5058 % Double Excitation Contribution (+/-): 0.0906 % / 0.4036 % ||T1||/||T2|| : 14.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019691 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.017349 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.015237 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016187 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018845 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014060 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.677806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1432802469 3.8988538475 2 0.5325276590 14.4908147323 3 0.6688490559 18.2003086373 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.054800379797939 @@ 2 2 -459.665552967645283 @@ 2 3 -459.529231570820855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0385 % Double Excitation Contribution : 13.9615 % ||T1||/||T2|| : 2.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.920591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.322737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.185514 Printed all double excitations greater than 0.074730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8082 % Double Excitation Contribution : 88.1918 % ||T1||/||T2|| : 0.3659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.309919 | | 1 2 | 2 1 | 8 | | -0.093323 | | 1 2 | 6 1 | 12 | | -0.107153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.901256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.068726 Printed all double excitations greater than 0.187821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3047 % Double Excitation Contribution : 14.6953 % ||T1||/||T2|| : 2.4093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.917272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.170937 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.109662 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.251705 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.101431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.184721 Printed all double excitations greater than 0.076669 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= 0.668849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143314 3.899771 2 0.532734 14.496443 3 0.668876 18.201038 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.529204777082384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0518 % Double Excitation Contribution : 13.9482 % ||T1||/||T2|| : 2.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.920665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.322544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.185528 Printed all double excitations greater than 0.074695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8062 % Double Excitation Contribution : 88.1938 % ||T1||/||T2|| : 0.3659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.309810 | | 1 2 | 2 1 | 8 | | -0.093526 | | 1 2 | 6 1 | 12 | | -0.107194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.901234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.068720 Printed all double excitations greater than 0.187823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3080 % Double Excitation Contribution : 14.6920 % ||T1||/||T2|| : 2.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.917300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.171294 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.109663 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.251428 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.101410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.184725 Printed all double excitations greater than 0.076660 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= 0.532734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143803 3.913087 2 0.535678 14.576533 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= 0.535678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143794 3.912823 2 0.535617 14.574887 Converged root to diff. 0.000061 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.662463384825685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2346 % Double Excitation Contribution : 13.7654 % ||T1||/||T2|| : 2.5029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.921677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.319875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185725 Printed all double excitations greater than 0.074203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7821 % Double Excitation Contribution : 88.2179 % ||T1||/||T2|| : 0.3655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.308299 | | 1 2 | 2 1 | 8 | | -0.096375 | | 1 2 | 6 1 | 12 | | -0.107878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.900850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.068650 Printed all double excitations greater than 0.187849 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144988 3.945329 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144985 3.945242 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.053095638101070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6533 % Double Excitation Contribution : 13.3467 % ||T1||/||T2|| : 2.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.923989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.313711 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.186176 Printed all double excitations greater than 0.073066 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.670048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1302502592 3.5442898455 2 0.4796743895 13.0526041082 3 0.6628740077 18.0377193075 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.067830367513352 @@ 2 2 -459.718406237182649 @@ 2 3 -459.535206618933785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9744 % Double Excitation Contribution (+/-): 0.1155 % / 2.9101 % ||T1||/||T2|| : 5.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.975469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.145160 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7191 % Double Excitation Contribution (+/-): 1.3907 % / 71.8902 % ||T1||/||T2|| : 0.6038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.452405 | | 1 2 | 2 1 | 8 | | -0.114768 | | 1 2 | 6 1 | 12 | | -0.204904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.816325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.103381 Printed all double excitations greater than 0.171209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8996 % Double Excitation Contribution (+/-): 0.5552 % / 3.5452 % ||T1||/||T2|| : 4.8361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.959849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.072459 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.063977 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.138814 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195857 Printed all double excitations greater than 0.040499 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= 0.662874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130266 3.544717 2 0.479847 13.057300 3 0.662894 18.038254 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.535186971122812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9768 % Double Excitation Contribution (+/-): 0.1155 % / 2.9077 % ||T1||/||T2|| : 5.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.975483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.145077 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7127 % Double Excitation Contribution (+/-): 1.3915 % / 71.8958 % ||T1||/||T2|| : 0.6037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.452262 | | 1 2 | 2 1 | 8 | | -0.114928 | | 1 2 | 6 1 | 12 | | -0.204966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.816333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.103369 Printed all double excitations greater than 0.171216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9037 % Double Excitation Contribution (+/-): 0.5536 % / 3.5427 % ||T1||/||T2|| : 4.8386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.959880 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.072535 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.063868 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.138704 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040479 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= 0.479847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130754 3.558006 2 0.483884 13.167157 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= 0.483884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130748 3.557821 2 0.483807 13.165049 Converged root to diff. 0.000077 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.714273950153256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0355 % Double Excitation Contribution (+/-): 0.1148 % / 2.8497 % ||T1||/||T2|| : 5.7213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.975823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.143217 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5847 % Double Excitation Contribution (+/-): 1.4068 % / 72.0085 % ||T1||/||T2|| : 0.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.449100 | | 1 2 | 2 1 | 8 | | -0.118644 | | 1 2 | 6 1 | 12 | | -0.206695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.816357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.103121 Printed all double excitations greater than 0.171365 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131545 3.579531 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131545 3.579518 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.066535757571728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1233 % Double Excitation Contribution (+/-): 0.1137 % / 2.7630 % ||T1||/||T2|| : 5.8105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.140397 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033922 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.677806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1432802469 3.8988538475 2 0.5325276590 14.4908147323 3 0.6688490559 18.2003086373 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.054800379797996 @@ 3 2 -459.665552967645283 @@ 3 3 -459.529231570820855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0385 % Double Excitation Contribution : 13.9615 % ||T1||/||T2|| : 2.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.920591 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.322737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.185514 Printed all double excitations greater than 0.074730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8082 % Double Excitation Contribution : 88.1918 % ||T1||/||T2|| : 0.3659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.309919 | | 1 3 | 2 1 | 9 | | -0.093323 | | 1 3 | 6 1 | 13 | | -0.107153 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.901256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.068726 Printed all double excitations greater than 0.187821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3047 % Double Excitation Contribution : 14.6953 % ||T1||/||T2|| : 2.4093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.917272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.251705 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.101431 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.170937 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.109662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.184721 Printed all double excitations greater than 0.076669 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= 0.668849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143314 3.899771 2 0.532734 14.496443 3 0.668876 18.201038 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.529204777082384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0518 % Double Excitation Contribution : 13.9482 % ||T1||/||T2|| : 2.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.920665 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.322544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.185528 Printed all double excitations greater than 0.074695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8062 % Double Excitation Contribution : 88.1938 % ||T1||/||T2|| : 0.3659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.309810 | | 1 3 | 2 1 | 9 | | -0.093526 | | 1 3 | 6 1 | 13 | | -0.107194 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.901234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.068720 Printed all double excitations greater than 0.187823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3080 % Double Excitation Contribution : 14.6920 % ||T1||/||T2|| : 2.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.917300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.251428 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.101410 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.171294 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.109663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.184725 Printed all double excitations greater than 0.076660 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= 0.532734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143803 3.913087 2 0.535678 14.576533 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= 0.535678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143794 3.912823 2 0.535617 14.574887 Converged root to diff. 0.000061 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.662463384825742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2346 % Double Excitation Contribution : 13.7654 % ||T1||/||T2|| : 2.5029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.921677 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.319875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185725 Printed all double excitations greater than 0.074203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7821 % Double Excitation Contribution : 88.2179 % ||T1||/||T2|| : 0.3655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.308299 | | 1 3 | 2 1 | 9 | | -0.096375 | | 1 3 | 6 1 | 13 | | -0.107878 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.900850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.068650 Printed all double excitations greater than 0.187849 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144988 3.945329 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144985 3.945242 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.053095638101070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6533 % Double Excitation Contribution : 13.3467 % ||T1||/||T2|| : 2.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.923989 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.313711 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.186176 Printed all double excitations greater than 0.073066 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.670048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1302502592 3.5442898455 2 0.4796743895 13.0526041082 3 0.6628740077 18.0377193075 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.067830367513352 @@ 3 2 -459.718406237182649 @@ 3 3 -459.535206618933785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9744 % Double Excitation Contribution (+/-): 0.1155 % / 2.9101 % ||T1||/||T2|| : 5.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.975469 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.145160 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7191 % Double Excitation Contribution (+/-): 1.3907 % / 71.8902 % ||T1||/||T2|| : 0.6038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.452405 | | 1 3 | 2 1 | 9 | | -0.114768 | | 1 3 | 6 1 | 13 | | -0.204904 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.816325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.103381 Printed all double excitations greater than 0.171209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8996 % Double Excitation Contribution (+/-): 0.5552 % / 3.5452 % ||T1||/||T2|| : 4.8361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.959849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.063977 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.138814 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045925 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.072459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195857 Printed all double excitations greater than 0.040499 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= 0.662874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130266 3.544717 2 0.479847 13.057300 3 0.662894 18.038254 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.535186971122869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9768 % Double Excitation Contribution (+/-): 0.1155 % / 2.9077 % ||T1||/||T2|| : 5.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.975483 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.145077 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7127 % Double Excitation Contribution (+/-): 1.3915 % / 71.8958 % ||T1||/||T2|| : 0.6037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.452262 | | 1 3 | 2 1 | 9 | | -0.114928 | | 1 3 | 6 1 | 13 | | -0.204966 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.816333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.103369 Printed all double excitations greater than 0.171216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9037 % Double Excitation Contribution (+/-): 0.5536 % / 3.5427 % ||T1||/||T2|| : 4.8386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.959880 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.063868 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.138704 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045906 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.072535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040479 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= 0.479847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130754 3.558006 2 0.483884 13.167157 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= 0.483884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130748 3.557821 2 0.483807 13.165049 Converged root to diff. 0.000077 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.714273950153256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0355 % Double Excitation Contribution (+/-): 0.1148 % / 2.8497 % ||T1||/||T2|| : 5.7213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.975823 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.143217 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5847 % Double Excitation Contribution (+/-): 1.4068 % / 72.0085 % ||T1||/||T2|| : 0.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.449100 | | 1 3 | 2 1 | 9 | | -0.118644 | | 1 3 | 6 1 | 13 | | -0.206695 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.816357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.103121 Printed all double excitations greater than 0.171365 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131545 3.579531 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131545 3.579518 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.066535757571728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1233 % Double Excitation Contribution (+/-): 0.1137 % / 2.7630 % ||T1||/||T2|| : 5.8105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976323 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.140397 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033922 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.843871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5125581735 13.9474173890 2 0.8381157322 22.8062892008 3 0.8411411602 22.8886152840 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.685522453176759 @@ 4 2 -459.359964894495135 @@ 4 3 -459.356939466512927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1232 % Double Excitation Contribution : 99.8768 % ||T1||/||T2|| : 0.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.016236 | | 2 3 | 2 1 | 7 | | 0.018735 | | 3 2 | 1 1 | 3 | | 0.016236 | | 3 2 | 2 1 | 4 | | 0.018735 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.970629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.007020 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3089 % Double Excitation Contribution : 3.6911 % ||T1||/||T2|| : 5.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693930 | | 3 2 | 1 1 | 3 | | 0.693930 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040445 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040445 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040445 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040445 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.041318 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.041318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196274 Printed all double excitations greater than 0.038424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2882 % Double Excitation Contribution : 3.7118 % ||T1||/||T2|| : 5.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693801 | | 3 2 | 1 1 | 3 | | 0.693801 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.040202 | | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038783 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.040202 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038783 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.042701 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.042701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038532 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= 0.841141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512722 13.951879 2 0.838118 22.806352 3 0.841144 22.888698 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.356936421791602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1233 % Double Excitation Contribution : 99.8767 % ||T1||/||T2|| : 0.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.016255 | | 2 3 | 2 1 | 7 | | 0.018737 | | 3 2 | 1 1 | 3 | | 0.016255 | | 3 2 | 2 1 | 4 | | 0.018737 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.970609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.007024 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3089 % Double Excitation Contribution : 3.6911 % ||T1||/||T2|| : 5.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693930 | | 3 2 | 1 1 | 3 | | 0.693930 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040445 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040445 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040445 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040445 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.041318 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.041318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196274 Printed all double excitations greater than 0.038424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2881 % Double Excitation Contribution : 3.7119 % ||T1||/||T2|| : 5.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693801 | | 3 2 | 1 1 | 3 | | 0.693801 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.040202 | | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038783 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.040202 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038783 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.042701 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.042701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038533 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= 0.838118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512903 13.956800 2 0.838121 22.806422 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.359960022786936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1234 % Double Excitation Contribution : 99.8766 % ||T1||/||T2|| : 0.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.016266 | | 2 3 | 2 1 | 7 | | 0.018744 | | 3 2 | 1 1 | 3 | | 0.016266 | | 3 2 | 2 1 | 4 | | 0.018744 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.970582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.007027 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3089 % Double Excitation Contribution : 3.6911 % ||T1||/||T2|| : 5.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693930 | | 3 2 | 1 1 | 3 | | 0.693930 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040445 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040445 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040445 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040445 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.041318 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.041318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196274 Printed all double excitations greater than 0.038424 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.529052 14.396226 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.529052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528377 14.377870 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528406 14.378645 Converged root to diff. -0.000028 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.669675111874369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1413 % Double Excitation Contribution : 99.8587 % ||T1||/||T2|| : 0.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.018158 | | 2 3 | 2 1 | 7 | | 0.019377 | | 3 2 | 1 1 | 3 | | 0.018158 | | 3 2 | 2 1 | 4 | | 0.019377 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.968439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.007519 Printed all double excitations greater than 0.199859 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.843334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4557219796 12.4008258806 2 0.8026221836 21.8404606133 3 0.8405560610 22.8726939246 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.742358647046160 @@ 4 2 -459.395458443076848 @@ 4 3 -459.357524565723224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3448 % Double Excitation Contribution (+/-): 0.1755 % / 99.4797 % ||T1||/||T2|| : 0.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.027447 | | 2 3 | 2 1 | 7 | | -0.031153 | | 3 2 | 1 1 | 3 | | 0.027447 | | 3 2 | 2 1 | 4 | | 0.031153 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.969160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.011744 Printed all double excitations greater than 0.199655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.1042 % / 0.7746 % ||T1||/||T2|| : 10.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702806 | | 3 2 | 1 1 | 3 | | 0.702806 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022451 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019464 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019464 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022451 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.020330 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.020330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7991 % Double Excitation Contribution (+/-): 0.1649 % / 1.0359 % ||T1||/||T2|| : 9.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702822 | | 3 2 | 1 1 | 3 | | -0.702822 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.022917 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022917 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.021919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021917 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= 0.840556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455895 12.405531 2 0.802624 21.840509 3 0.840558 22.872750 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.357522511420029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3454 % Double Excitation Contribution (+/-): 0.1756 % / 99.4790 % ||T1||/||T2|| : 0.0589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.027480 | | 2 3 | 2 1 | 7 | | -0.031167 | | 3 2 | 1 1 | 3 | | 0.027480 | | 3 2 | 2 1 | 4 | | 0.031167 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.969137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.011753 Printed all double excitations greater than 0.199654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.1042 % / 0.7746 % ||T1||/||T2|| : 10.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702806 | | 3 2 | 1 1 | 3 | | 0.702806 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022451 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019464 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019464 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022451 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.020330 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.020330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7991 % Double Excitation Contribution (+/-): 0.1649 % / 1.0360 % ||T1||/||T2|| : 9.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702822 | | 3 2 | 1 1 | 3 | | -0.702822 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.022917 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022917 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.021919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021917 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= 0.802624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458194 12.468101 2 0.802662 21.841555 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.395418207170508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3522 % Double Excitation Contribution (+/-): 0.1769 % / 99.4709 % ||T1||/||T2|| : 0.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.027913 | | 2 3 | 2 1 | 7 | | -0.031335 | | 3 2 | 1 1 | 3 | | 0.027913 | | 3 2 | 2 1 | 4 | | 0.031335 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.968782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.011870 Printed all double excitations greater than 0.199647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1222 % Double Excitation Contribution (+/-): 0.1041 % / 0.7737 % ||T1||/||T2|| : 10.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702810 | | 3 2 | 1 1 | 3 | | 0.702810 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022426 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019457 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019457 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022426 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.020321 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.020321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018739 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475000 12.925404 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474316 12.906808 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474344 12.907568 Converged root to diff. -0.000028 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.723736208158186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4080 % Double Excitation Contribution (+/-): 0.1854 % / 99.4066 % ||T1||/||T2|| : 0.0640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.031387 | | 2 3 | 2 1 | 7 | | -0.032476 | | 3 2 | 1 1 | 3 | | 0.031387 | | 3 2 | 2 1 | 4 | | 0.032476 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.966308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.012775 Printed all double excitations greater than 0.199592 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0202957847 Total MP2 energy: -460.1742380496 Total CC2 energy: -460.1752894350 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3562796 | 9.69486 | 78194.324 | 97.62 | | ^1A1 | 2 | 0.6803757 | 18.51396 | 149325.194 | 88.94 | | ^1A1 | 3 | 0.7969570 | 21.68630 | 174911.838 | 94.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1631660 | 4.43997 | 35810.805 | 99.66 | | ^3A1 | 2 | 0.6278113 | 17.08361 | 137788.644 | 98.60 | | ^3A1 | 3 | 0.7131713 | 19.40638 | 156523.011 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1613342 | 4.39013 | 35408.771 | 95.50 | | ^1B1 | 2 | 0.6760316 | 18.39576 | 148371.783 | 93.16 | | ^1B1 | 3 | 0.8226993 | 22.38679 | 180561.622 | 97.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1408166 | 3.83181 | 30905.666 | 98.97 | | ^3B1 | 2 | 0.6686437 | 18.19472 | 146750.337 | 97.76 | | ^3B1 | 3 | 0.7843152 | 21.34230 | 172137.281 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1613342 | 4.39013 | 35408.771 | 95.50 | | ^1B2 | 2 | 0.6760316 | 18.39576 | 148371.783 | 93.16 | | ^1B2 | 3 | 0.8226993 | 22.38679 | 180561.622 | 97.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1408166 | 3.83181 | 30905.666 | 98.97 | | ^3B2 | 2 | 0.6686437 | 18.19472 | 146750.337 | 97.76 | | ^3B2 | 3 | 0.7843152 | 21.34230 | 172137.281 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8488552 | 23.09852 | 186302.173 | 98.45 | | ^1A2 | 2 | 0.8497340 | 23.12244 | 186495.064 | 98.15 | | ^1A2 | 3 | 0.9634119 | 26.21577 | 211444.469 | 27.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8107628 | 22.06198 | 177941.862 | 99.60 | | ^3A2 | 2 | 0.8518266 | 23.17938 | 186954.332 | 99.46 | | ^3A2 | 3 | 0.9311397 | 25.33760 | 204361.532 | 99.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8190098789 2 ^1A1 -459.4949137809 3 ^1A1 -459.3783324550 1 ^3A1 -460.0121233984 2 ^3A1 -459.5474781748 3 ^3A1 -459.4621181147 1 ^1B1 -460.0139552039 2 ^1B1 -459.4992578455 3 ^1B1 -459.3525901416 1 ^3B1 -460.0344728596 2 ^3B1 -459.5066456956 3 ^3B1 -459.3909742640 1 ^1B2 -460.0139552039 2 ^1B2 -459.4992578455 3 ^1B2 -459.3525901416 1 ^3B2 -460.0344728596 2 ^3B2 -459.5066456956 3 ^3B2 -459.3909742640 1 ^1A2 -459.3264342706 2 ^1A2 -459.3255553922 3 ^1A2 -459.2118775398 1 ^3A2 -459.3645266483 2 ^3A2 -459.3234628137 3 ^3A2 -459.2441497728 Total SCF energy: -460.0202957847 Total RSTAR energy: -460.1752894350 Total CCSD energy: -460.1944975277 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3547908 | 9.65435 | 77867.590 | 94.32 | | ^1A1 | 2 | 0.5689548 | 15.48205 | 124871.137 | 50.92 | | ^1A1 | 3 | 0.6550206 | 17.82402 | 143760.406 | 14.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1668556 | 4.54037 | 36620.578 | 99.53 | | ^3A1 | 2 | 0.5924177 | 16.12051 | 130020.656 | 95.66 | | ^3A1 | 3 | 0.7128931 | 19.39881 | 156461.946 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1506213 | 4.09862 | 33057.562 | 88.89 | | ^1B1 | 2 | 0.5833963 | 15.87502 | 128040.680 | 12.03 | | ^1B1 | 3 | 0.6778057 | 18.44403 | 148761.154 | 84.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1354807 | 3.68662 | 29734.570 | 97.62 | | ^3B1 | 2 | 0.5324154 | 14.48776 | 116851.682 | 25.30 | | ^3B1 | 3 | 0.6700482 | 18.23294 | 147058.587 | 96.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1506213 | 4.09862 | 33057.562 | 88.89 | | ^1B2 | 2 | 0.5833963 | 15.87502 | 128040.680 | 12.03 | | ^1B2 | 3 | 0.6778057 | 18.44403 | 148761.154 | 84.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1354807 | 3.68662 | 29734.570 | 97.62 | | ^3B2 | 2 | 0.5324154 | 14.48776 | 116851.682 | 25.30 | | ^3B2 | 3 | 0.6700482 | 18.23294 | 147058.587 | 96.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6158960 | 16.75938 | 135173.557 | 0.31 | | ^1A2 | 2 | 0.8406183 | 22.87439 | 184494.393 | 96.64 | | ^1A2 | 3 | 0.8438710 | 22.96290 | 185208.264 | 96.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5601703 | 15.24301 | 122943.159 | 0.91 | | ^3A2 | 2 | 0.8053289 | 21.91411 | 176749.254 | 99.23 | | ^3A2 | 3 | 0.8433338 | 22.94828 | 185090.383 | 98.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8397066801 2 ^1A1 -459.6255427569 3 ^1A1 -459.5394769175 1 ^3A1 -460.0276418979 2 ^3A1 -459.6020798260 3 ^3A1 -459.4816044428 1 ^1B1 -460.0438761928 2 ^1B1 -459.6111012590 3 ^1B1 -459.5166918320 1 ^3B1 -460.0590168568 2 ^3B1 -459.6620820838 3 ^3B1 -459.5244492958 1 ^1B2 -460.0438761928 2 ^1B2 -459.6111012590 3 ^1B2 -459.5166918320 1 ^3B2 -460.0590168568 2 ^3B2 -459.6620820838 3 ^3B2 -459.5244492958 1 ^1A2 -459.5786014799 2 ^1A2 -459.3538792112 3 ^1A2 -459.3506265770 1 ^3A2 -459.6343272749 2 ^3A2 -459.3891686646 3 ^3A2 -459.3511636823 Total SCF energy: -460.0202957847 Total RSTAR energy: -460.1944975277 Total CC3 energy: -460.1980806267 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3504458 | 9.53611 | 76913.956 | 93.42 | | ^1A1 | 2 | 0.5268014 | 14.33500 | 115619.547 | 31.44 | | ^1A1 | 3 | 0.6095501 | 16.58670 | 133780.788 | 15.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1679586 | 4.57038 | 36862.643 | 99.51 | | ^3A1 | 2 | 0.5868619 | 15.96932 | 128801.289 | 94.76 | | ^3A1 | 3 | 0.7114820 | 19.36041 | 156152.240 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1449850 | 3.94524 | 31820.527 | 86.65 | | ^1B1 | 2 | 0.5356172 | 14.57489 | 117554.396 | 11.78 | | ^1B1 | 3 | 0.6688758 | 18.20104 | 146801.279 | 85.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1315449 | 3.57952 | 28870.761 | 97.12 | | ^3B1 | 2 | 0.4838067 | 13.16505 | 106183.291 | 26.58 | | ^3B1 | 3 | 0.6628937 | 18.03825 | 145488.339 | 95.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1449850 | 3.94524 | 31820.527 | 86.65 | | ^1B2 | 2 | 0.5356172 | 14.57489 | 117554.396 | 11.78 | | ^1B2 | 3 | 0.6688758 | 18.20104 | 146801.279 | 85.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1315449 | 3.57952 | 28870.761 | 97.12 | | ^3B2 | 2 | 0.4838067 | 13.16505 | 106183.291 | 26.58 | | ^3B2 | 3 | 0.6628937 | 18.03825 | 145488.339 | 95.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5284055 | 14.37865 | 115971.605 | 0.14 | | ^1A2 | 2 | 0.8381206 | 22.80642 | 183946.209 | 96.31 | | ^1A2 | 3 | 0.8411442 | 22.88870 | 184609.813 | 96.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4743444 | 12.90757 | 104106.565 | 0.41 | | ^3A2 | 2 | 0.8026624 | 21.84156 | 176164.037 | 99.12 | | ^3A2 | 3 | 0.8405581 | 22.87275 | 184481.181 | 98.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8476348523 2 ^1A1 -459.6712792032 3 ^1A1 -459.5885305002 1 ^3A1 -460.0301220661 2 ^3A1 -459.6112187675 3 ^3A1 -459.4865986662 1 ^1B1 -460.0530956381 2 ^1B1 -459.6624633848 3 ^1B1 -459.5292047771 1 ^3B1 -460.0665357576 2 ^3B1 -459.7142739502 3 ^3B1 -459.5351869711 1 ^1B2 -460.0530956381 2 ^1B2 -459.6624633848 3 ^1B2 -459.5292047771 1 ^3B2 -460.0665357576 2 ^3B2 -459.7142739502 3 ^3B2 -459.5351869711 1 ^1A2 -459.6696751119 2 ^1A2 -459.3599600228 3 ^1A2 -459.3569364218 1 ^3A2 -459.7237362082 2 ^3A2 -459.3954182072 3 ^3A2 -459.3575225114 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 172.418 70.199 Date and time (Linux) : Thu Jan 16 08:12:36 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 53 seconds Total wall time used in DALTON: 1 minute 10 seconds Date and time (Linux) : Thu Jan 16 08:12:36 2020 Host name : nazare094.cluster