diff --git a/output/Be/BSE@G0W0_methods b/output/Be/BSE@G0W0_methods new file mode 100644 index 0000000..ec5bd7e --- /dev/null +++ b/output/Be/BSE@G0W0_methods @@ -0,0 +1,21 @@ +# RHF UHF KS MOM + F T F F +# MP2* MP3 MP2-F12 + F F F +# CCD CCSD CCSD(T) + F F F +# drCCD rCCD lCCD pCCD + F F F F +# CIS* CIS(D) CID CISD + F F F F +# RPA* RPAx* ppRPA + F F F +# G0F2 evGF2 G0F3 evGF3 + F F F F +# G0W0* evGW* qsGW* + T F F +# G0T0 evGT qsGT + F F F +# MCMP2 + F +# * unrestricted version available diff --git a/output/Be/BSE@G0W0_options b/output/Be/BSE@G0W0_options new file mode 100644 index 0000000..93c5470 --- /dev/null +++ b/output/Be/BSE@G0W0_options @@ -0,0 +1,18 @@ +# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess + 2000 0.0000001 T 10 1 1 T +# MP: + +# CC: maxSCF thresh DIIS n_diis + 64 0.0000001 T 5 +# spin: TDA singlet triplet spin_conserved spin_flip + T T T F T +# GF: maxSCF thresh DIIS n_diis lin eta renorm + 256 0.00001 T 5 T 0.0 3 +# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 + 256 0.00001 T 5 T 0.00367493 F F F F F +# ACFDT: AC Kx XBS + F F T +# BSE: BSE dBSE dTDA evDyn + T F F F +# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift + 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/BSE@G0W0_output b/output/Be/BSE@G0W0_output new file mode 100644 index 0000000..7e237b9 --- /dev/null +++ b/output/Be/BSE@G0W0_output @@ -0,0 +1,486 @@ +15 significant shell pairs computed in 0.000062 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 0.008236 seconds + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 1 + ---------------------- + + ---------------------- +Number of spin-up electron 3 +Number of spin-down electron 1 + Total number of electron 4 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 4.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 + + ------------------ + Nuclear repulsion energy = 0.0000000000 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 5 + ------------------ + s-type shell with K = 6 + Exponents Contraction + 1264.5856900000 0.0019447576 + 189.9368060000 0.0148350520 + 43.1590890000 0.0720905463 + 12.0986627000 0.2371541500 + 3.8063232200 0.4691986519 + 1.2728903000 0.3565202279 + s-type shell with K = 3 + Exponents Contraction + 3.1964630980 -0.1126487285 + 0.7478133038 -0.2295064079 + 0.2199663302 1.1869167640 + s-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 3.1964630980 0.0559801998 + 0.7478133038 0.2615506110 + 0.2199663302 0.7939723389 + p-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + ------------------ + Number of shells 5 + ------------------ + + ------------------ + Number of basis functions 9 + ------------------ + + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.001 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -9.9721029045 | -2.0953566404 | 1.000000 | + | 2 | -14.4210226712 | -2.8785772874 | 0.098608 | + | 3 | -14.4953149355 | -2.7893548498 | 0.042250 | + | 4 | -14.5050033288 | -2.7581278709 | 0.016759 | + | 5 | -14.5063217114 | -2.7475342080 | 0.006660 | + | 6 | -14.5065144688 | -2.7437993990 | 0.002675 | + | 7 | -14.5065445914 | -2.7424416130 | 0.001086 | + | 8 | -14.5065495355 | -2.7419354626 | 0.000444 | + | 9 | -14.5065503733 | -2.7417426132 | 0.000183 | + | 10 | -14.5065505181 | -2.7416677103 | 0.000076 | + | 11 | -14.5065505434 | -2.7416381324 | 0.000032 | + | 12 | -14.5065505478 | -2.7416262892 | 0.000013 | + | 13 | -14.5065505486 | -2.7416214930 | 0.000006 | + | 14 | -14.5065505487 | -2.7416195330 | 0.000002 | + | 15 | -14.5065505488 | -2.7416187262 | 0.000001 | + | 16 | -14.5065505488 | -2.7416183923 | 0.000000 | + | 17 | -14.5065505488 | -2.7416182535 | 0.000000 | + | 18 | -14.5065505488 | -2.7416181957 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9311389165 au + One-electron a energy: -10.9912119933 au + One-electron b energy: -7.9399269232 au + Kinetic energy: 14.5581042628 au + Kinetic a energy: 7.7845610378 au + Kinetic b energy: 6.7735432250 au + Potential energy: -33.4892431793 au + Potential a energy: -18.7757730311 au + Potential b energy: -14.7134701482 au + ------------------------------------------------- + Two-electron energy: 4.4245883678 au + Two-electron aa energy: 1.1932336284 au + Two-electron ab energy: 3.2313547394 au + Two-electron bb energy: 0.0000000000 au + Coulomb energy: 7.1662065635 au + Coulomb aa energy: 2.7997526399 au + Coulomb ab energy: 3.2313547394 au + Coulomb bb energy: 1.1350991842 au + Exchange energy: -2.7416181957 au + Exchange a energy: -1.6065190115 au + Exchange b energy: -1.1350991842 au + ------------------------------------------------- + Electronic energy: -14.5065505488 au + Nuclear repulsion: 0.0000000000 au + UHF energy: -14.5065505488 au + ------------------------------------------------- + UHF HOMO a energy: -6.448889 eV + UHF LUMO a energy: 1.306653 eV + UHF HOMOa-LUMOa gap: 7.755542 eV + ------------------------------------------------- + UHF HOMO b energy: -128.126772 eV + UHF LUMO b energy: 0.905889 eV + UHF HOMOb-LUMOb gap : 129.032661 eV + ------------------------------------------------- + S (exact) : 3.000000 + S : 3.000000 + (exact) : 2.000000 + : 2.000000 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 0.000000 + ------------------------------------------------- + + ----------------------------------------- + UHF spin-up orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99757840 0.22433488 0.00000000 0.00000000 0.00000000 + 2 0.01808137 -0.35232016 0.00000000 0.00000000 0.00000000 + 3 -0.00536995 -0.70063722 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.53634002 -0.01964709 0.03642320 + 5 0.00000000 0.00000000 0.00000000 0.27808757 0.15000360 + 6 0.00000000 0.00000000 0.07085886 -0.14871138 0.27569194 + 7 0.00000000 0.00000000 -0.54886156 -0.04729676 0.08768216 + 8 0.00000000 0.00000000 0.00000000 0.66944480 0.36110615 + 9 0.00000000 0.00000000 0.07251316 -0.35799535 0.66367777 + 6 7 8 9 + 1 0.00000000 -0.00978671 0.00000000 0.00000000 + 2 0.00000000 -2.00710393 0.00000000 0.00000000 + 3 0.00000000 1.92140976 0.00000000 0.00000000 + 4 1.22142423 0.00000000 0.01122086 0.17094564 + 5 0.00000000 0.00000000 1.30515347 -0.08567021 + 6 -0.16136914 0.00000000 0.08493219 1.29391003 + 7 -1.21584899 0.00000000 -0.00952235 -0.14506949 + 8 0.00000000 0.00000000 -1.10759159 0.07270226 + 9 0.16063256 0.00000000 -0.07207595 -1.09805008 + + ----------------------------------------- + UHF spin-down orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000 + 2 0.01770722 -0.02073430 0.00000000 0.00000000 0.00000000 + 3 -0.00612257 1.04026501 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.01285725 0.02043569 0.14863214 + 5 0.00000000 0.00000000 0.15602453 0.09816389 0.00000000 + 6 0.00000000 0.00000000 -0.09731824 0.15468043 -0.01963662 + 7 0.00000000 0.00000000 -0.06048857 0.09614229 0.88576256 + 8 0.00000000 0.00000000 0.73403704 0.46182436 0.00000000 + 9 0.00000000 0.00000000 -0.45784591 0.72771357 -0.11702302 + 6 7 8 9 + 1 0.00000000 0.00000000 0.03121871 0.00000000 + 2 0.00000000 0.00000000 -2.03768966 0.00000000 + 3 0.00000000 0.00000000 1.76083731 0.00000000 + 4 -0.00959284 0.17431589 0.00000000 -1.32568709 + 5 -1.33088497 -0.07324037 0.00000000 0.00000000 + 6 -0.07260943 1.31941986 0.00000000 0.17514389 + 7 0.00740452 -0.13455091 0.00000000 0.99747805 + 8 1.02728315 0.05653276 0.00000000 0.00000000 + 9 0.05604575 -1.01843347 0.00000000 -0.13178237 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -4.74712616 + 2 -0.38927141 + 3 -0.23699229 + 4 0.04801863 + 5 0.04801863 + 6 0.39370428 + 7 0.40988920 + 8 0.43513796 + 9 0.43513796 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -4.70857207 + 2 0.03329080 + 3 0.12673661 + 4 0.12673661 + 5 0.15961124 + 6 0.47922281 + 7 0.47922281 + 8 0.49186357 + 9 0.51235955 + + Total CPU time for UHF = 0.001 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.001 seconds + + + ************************************************ + | One-shot G0W0 calculation | + | *** Unrestricted version *** | + ************************************************ + + Tamm-Dancoff approximation activated! + + + ------------------------------------------------------------- + RPA@UHF calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.301673 | 8.208931 | + | 2 | 0.301673 | 8.208931 | + | 3 | 0.495256 | 13.476595 | + | 4 | 0.495256 | 13.476595 | + | 5 | 0.664016 | 18.068786 | + | 6 | 0.678515 | 18.463337 | + | 7 | 0.681585 | 18.546884 | + | 8 | 0.681585 | 18.546884 | + | 9 | 0.806855 | 21.955648 | + | 10 | 0.855869 | 23.289381 | + | 11 | 0.856160 | 23.297299 | + | 12 | 0.856160 | 23.297299 | + | 13 | 4.760931 | 129.551529 | + | 14 | 4.798555 | 130.575320 | + | 15 | 4.798555 | 130.575320 | + | 16 | 4.837455 | 131.633855 | + | 17 | 4.837455 | 131.633855 | + | 18 | 4.869807 | 132.514190 | + | 19 | 5.156163 | 140.306330 | + | 20 | 5.167652 | 140.618962 | + ------------------------------------------------------------- + + *** Quasiparticle energies obtained by linearization *** + + -------------------------------------------------------------------------------------------------------------------------------- + Unrestricted one-shot G0W0 calculation (eV) + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 2.972974 2.868076| 0.892301 0.897159| -126.523094 -125.553653| +| 2| -10.592615 0.905889| 0.016891 -0.741062| 0.969734 0.965457| -10.576234 0.190425| +| 3| -6.448889 3.448679| 0.168181 -0.447188| 0.979999 0.970408| -6.284072 3.014724| +| 4| 1.306653 3.448679| -0.110841 -0.447188| 0.984833 0.970408| 1.197494 3.014724| +| 5| 1.306653 4.343243| -0.110841 -0.262704| 0.984833 0.985031| 1.197494 4.084472| +| 6| 10.713239 13.040317| -0.220768 -1.209004| 0.978456 0.791743| 10.497227 12.083096| +| 7| 11.153653 13.040317| -0.418786 -1.209004| 0.966367 0.791743| 10.748952 12.083096| +| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| +| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| + -------------------------------------------------------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -6.284072 + G0W0 LUMO energy (eV): 0.190425 + G0W0 HOMO-LUMO gap (eV): 6.474497 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@G0W0 total energy = -14.518568 + RPA@G0W0 correlation energy = -0.012018 + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.084532 | -2.300242 | + | 2 | 0.003653 | 0.099402 | + | 3 | 0.068619 | 1.867213 | + | 4 | 0.068619 | 1.867213 | + | 5 | 0.143001 | 3.891249 | + | 6 | 0.201811 | 5.491558 | + | 7 | 0.201811 | 5.491558 | + | 8 | 0.259908 | 7.072443 | + | 9 | 0.365209 | 9.937851 | + | 10 | 0.377346 | 10.268119 | + | 11 | 0.380302 | 10.348538 | + | 12 | 0.380302 | 10.348538 | + | 13 | 0.514626 | 14.003674 | + | 14 | 0.514626 | 14.003674 | + | 15 | 0.560391 | 15.249025 | + | 16 | 0.564795 | 15.368849 | + | 17 | 4.226223 | 115.001373 | + | 18 | 4.242892 | 115.454980 | + | 19 | 4.242892 | 115.454980 | + | 20 | 4.367893 | 118.856432 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.300242 eV f = 0.0000 = 0.0037 + ------------------------------------------------------------- + 2A -> 5B = 0.195866 + 3A -> 2B = 0.970045 + 3A -> 8B = -0.120588 + + ------------------------------------------------------------- + Excitation n. 2: 0.099402 eV f = 0.0000 = 1.9985 + ------------------------------------------------------------- + 2A -> 2B = 0.707214 + 2A -> 8B = -0.106883 + 3A -> 5B = 0.674487 + 3A -> 9B = -0.183005 + + ------------------------------------------------------------- + Excitation n. 3: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.381148 + 3A -> 4B = -0.908506 + 3A -> 7B = -0.167192 + + ------------------------------------------------------------- + Excitation n. 4: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.908506 + 3A -> 4B = -0.381148 + 3A -> 6B = 0.167192 + + ------------------------------------------------------------- + Excitation n. 5: 3.891249 eV f = 0.0000 = 0.0234 + ------------------------------------------------------------- + 2A -> 2B = -0.686629 + 3A -> 5B = 0.717296 + + ------------------------------------------------------------- + Excitation n. 6: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.976791 + 2A -> 6B = 0.163785 + 2A -> 7B = 0.128946 + + ------------------------------------------------------------- + Excitation n. 7: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = -0.976791 + 2A -> 6B = 0.128946 + 2A -> 7B = -0.163785 + + ------------------------------------------------------------- + Excitation n. 8: 7.072443 eV f = 0.0000 = 0.0133 + ------------------------------------------------------------- + 2A -> 5B = -0.958868 + 2A -> 9B = 0.190086 + 3A -> 2B = 0.210445 + + ------------------------------------------------------------- + Excitation n. 9: 9.937851 eV f = 0.0000 = 0.9834 + ------------------------------------------------------------- + 2A -> 2B = 0.125265 + 2A -> 8B = 0.287586 + 3A -> 5B = 0.167806 + 3A -> 9B = 0.934578 + + ------------------------------------------------------------- + Excitation n. 10: 10.268119 eV f = 0.0000 = 0.9972 + ------------------------------------------------------------- + 2A -> 9B = 0.305560 + 3A -> 2B = 0.121316 + 3A -> 8B = 0.939179 + + ------------------------------------------------------------- + Excitation n. 11: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.140210 + 3A -> 6B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 12: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.140210 + 3A -> 7B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 13: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.166773 + 2A -> 4B = 0.125060 + 2A -> 6B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 14: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.125060 + 2A -> 4B = -0.166773 + 2A -> 7B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 15: 15.249025 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 2A -> 2B = -0.112678 + 2A -> 8B = -0.946739 + 3A -> 9B = 0.297646 + + ------------------------------------------------------------- + Excitation n. 16: 15.368849 eV f = 0.0000 = 0.9857 + ------------------------------------------------------------- + 2A -> 5B = -0.179874 + 2A -> 9B = -0.929728 + 3A -> 8B = 0.321310 + + ------------------------------------------------------------- + Excitation n. 17: 115.001373 eV f = 0.0000 = 1.0172 + ------------------------------------------------------------- + 1A -> 2B = -0.950651 + 1A -> 8B = 0.310233 + + ------------------------------------------------------------- + Excitation n. 18: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.679768 + 1A -> 5B = 0.568999 + 1A -> 8B = -0.142778 + 1A -> 9B = 0.440193 + + ------------------------------------------------------------- + Excitation n. 19: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.568999 + 1A -> 5B = -0.679768 + 1A -> 8B = -0.440193 + 1A -> 9B = -0.142778 + + ------------------------------------------------------------- + Excitation n. 20: 118.856432 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3B = 0.621799 + 1A -> 4B = -0.570321 + 1A -> 6B = -0.112937 + 1A -> 7B = -0.524731 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + ------------------------------------------------------------------------------- + Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 + Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 + Tr@BSE@UG0W0 correlation energy = 0.0000000000 + Tr@BSE@UG0W0 total energy = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 0.001 seconds + + Total CPU time for QuAcK = 0.005 seconds + diff --git a/output/Be/BSE@evGW_methods b/output/Be/BSE@evGW_methods new file mode 100644 index 0000000..5f9ed7d --- /dev/null +++ b/output/Be/BSE@evGW_methods @@ -0,0 +1,21 @@ +# RHF UHF KS MOM + F T F F +# MP2* MP3 MP2-F12 + F F F +# CCD CCSD CCSD(T) + F F F +# drCCD rCCD lCCD pCCD + F F F F +# CIS* CIS(D) CID CISD + F F F F +# RPA* RPAx* ppRPA + F F F +# G0F2 evGF2 G0F3 evGF3 + F F F F +# G0W0* evGW* qsGW* + T T F +# G0T0 evGT qsGT + F F F +# MCMP2 + F +# * unrestricted version available diff --git a/output/Be/BSE@evGW_options b/output/Be/BSE@evGW_options new file mode 100644 index 0000000..93c5470 --- /dev/null +++ b/output/Be/BSE@evGW_options @@ -0,0 +1,18 @@ +# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess + 2000 0.0000001 T 10 1 1 T +# MP: + +# CC: maxSCF thresh DIIS n_diis + 64 0.0000001 T 5 +# spin: TDA singlet triplet spin_conserved spin_flip + T T T F T +# GF: maxSCF thresh DIIS n_diis lin eta renorm + 256 0.00001 T 5 T 0.0 3 +# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 + 256 0.00001 T 5 T 0.00367493 F F F F F +# ACFDT: AC Kx XBS + F F T +# BSE: BSE dBSE dTDA evDyn + T F F F +# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift + 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/BSE@evGW_output b/output/Be/BSE@evGW_output new file mode 100644 index 0000000..fd8d17a --- /dev/null +++ b/output/Be/BSE@evGW_output @@ -0,0 +1,814 @@ +15 significant shell pairs computed in 0.000031 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 0.009087 seconds + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 1 + ---------------------- + + ---------------------- +Number of spin-up electron 3 +Number of spin-down electron 1 + Total number of electron 4 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 4.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 + + ------------------ + Nuclear repulsion energy = 0.0000000000 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 5 + ------------------ + s-type shell with K = 6 + Exponents Contraction + 1264.5856900000 0.0019447576 + 189.9368060000 0.0148350520 + 43.1590890000 0.0720905463 + 12.0986627000 0.2371541500 + 3.8063232200 0.4691986519 + 1.2728903000 0.3565202279 + s-type shell with K = 3 + Exponents Contraction + 3.1964630980 -0.1126487285 + 0.7478133038 -0.2295064079 + 0.2199663302 1.1869167640 + s-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 3.1964630980 0.0559801998 + 0.7478133038 0.2615506110 + 0.2199663302 0.7939723389 + p-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + ------------------ + Number of shells 5 + ------------------ + + ------------------ + Number of basis functions 9 + ------------------ + + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.001 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -9.9721029045 | -2.0953566404 | 1.000000 | + | 2 | -14.4210226712 | -2.8785772874 | 0.098608 | + | 3 | -14.4953149355 | -2.7893548498 | 0.042250 | + | 4 | -14.5050033288 | -2.7581278709 | 0.016759 | + | 5 | -14.5063217114 | -2.7475342080 | 0.006660 | + | 6 | -14.5065144688 | -2.7437993990 | 0.002675 | + | 7 | -14.5065445914 | -2.7424416130 | 0.001086 | + | 8 | -14.5065495355 | -2.7419354626 | 0.000444 | + | 9 | -14.5065503733 | -2.7417426132 | 0.000183 | + | 10 | -14.5065505181 | -2.7416677103 | 0.000076 | + | 11 | -14.5065505434 | -2.7416381324 | 0.000032 | + | 12 | -14.5065505478 | -2.7416262892 | 0.000013 | + | 13 | -14.5065505486 | -2.7416214930 | 0.000006 | + | 14 | -14.5065505487 | -2.7416195330 | 0.000002 | + | 15 | -14.5065505488 | -2.7416187262 | 0.000001 | + | 16 | -14.5065505488 | -2.7416183923 | 0.000000 | + | 17 | -14.5065505488 | -2.7416182535 | 0.000000 | + | 18 | -14.5065505488 | -2.7416181957 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9311389165 au + One-electron a energy: -10.9912119933 au + One-electron b energy: -7.9399269232 au + Kinetic energy: 14.5581042628 au + Kinetic a energy: 7.7845610378 au + Kinetic b energy: 6.7735432250 au + Potential energy: -33.4892431793 au + Potential a energy: -18.7757730311 au + Potential b energy: -14.7134701482 au + ------------------------------------------------- + Two-electron energy: 4.4245883678 au + Two-electron aa energy: 1.1932336284 au + Two-electron ab energy: 3.2313547394 au + Two-electron bb energy: 0.0000000000 au + Coulomb energy: 7.1662065635 au + Coulomb aa energy: 2.7997526399 au + Coulomb ab energy: 3.2313547394 au + Coulomb bb energy: 1.1350991842 au + Exchange energy: -2.7416181957 au + Exchange a energy: -1.6065190115 au + Exchange b energy: -1.1350991842 au + ------------------------------------------------- + Electronic energy: -14.5065505488 au + Nuclear repulsion: 0.0000000000 au + UHF energy: -14.5065505488 au + ------------------------------------------------- + UHF HOMO a energy: -6.448889 eV + UHF LUMO a energy: 1.306653 eV + UHF HOMOa-LUMOa gap: 7.755542 eV + ------------------------------------------------- + UHF HOMO b energy: -128.126772 eV + UHF LUMO b energy: 0.905889 eV + UHF HOMOb-LUMOb gap : 129.032661 eV + ------------------------------------------------- + S (exact) : 3.000000 + S : 3.000000 + (exact) : 2.000000 + : 2.000000 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 0.000000 + ------------------------------------------------- + + ----------------------------------------- + UHF spin-up orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99757840 0.22433488 0.00000000 0.00000000 0.00000000 + 2 0.01808137 -0.35232016 0.00000000 0.00000000 0.00000000 + 3 -0.00536995 -0.70063722 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.53634002 -0.01964709 0.03642320 + 5 0.00000000 0.00000000 0.00000000 0.27808757 0.15000360 + 6 0.00000000 0.00000000 0.07085886 -0.14871138 0.27569194 + 7 0.00000000 0.00000000 -0.54886156 -0.04729676 0.08768216 + 8 0.00000000 0.00000000 0.00000000 0.66944480 0.36110615 + 9 0.00000000 0.00000000 0.07251316 -0.35799535 0.66367777 + 6 7 8 9 + 1 0.00000000 -0.00978671 0.00000000 0.00000000 + 2 0.00000000 -2.00710393 0.00000000 0.00000000 + 3 0.00000000 1.92140976 0.00000000 0.00000000 + 4 1.22142423 0.00000000 0.01122086 0.17094564 + 5 0.00000000 0.00000000 1.30515347 -0.08567021 + 6 -0.16136914 0.00000000 0.08493219 1.29391003 + 7 -1.21584899 0.00000000 -0.00952235 -0.14506949 + 8 0.00000000 0.00000000 -1.10759159 0.07270226 + 9 0.16063256 0.00000000 -0.07207595 -1.09805008 + + ----------------------------------------- + UHF spin-down orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000 + 2 0.01770722 -0.02073430 0.00000000 0.00000000 0.00000000 + 3 -0.00612257 1.04026501 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.01285725 0.02043569 0.14863214 + 5 0.00000000 0.00000000 0.15602453 0.09816389 0.00000000 + 6 0.00000000 0.00000000 -0.09731824 0.15468043 -0.01963662 + 7 0.00000000 0.00000000 -0.06048857 0.09614229 0.88576256 + 8 0.00000000 0.00000000 0.73403704 0.46182436 0.00000000 + 9 0.00000000 0.00000000 -0.45784591 0.72771357 -0.11702302 + 6 7 8 9 + 1 0.00000000 0.00000000 0.03121871 0.00000000 + 2 0.00000000 0.00000000 -2.03768966 0.00000000 + 3 0.00000000 0.00000000 1.76083731 0.00000000 + 4 -0.00959284 0.17431589 0.00000000 -1.32568709 + 5 -1.33088497 -0.07324037 0.00000000 0.00000000 + 6 -0.07260943 1.31941986 0.00000000 0.17514389 + 7 0.00740452 -0.13455091 0.00000000 0.99747805 + 8 1.02728315 0.05653276 0.00000000 0.00000000 + 9 0.05604575 -1.01843347 0.00000000 -0.13178237 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -4.74712616 + 2 -0.38927141 + 3 -0.23699229 + 4 0.04801863 + 5 0.04801863 + 6 0.39370428 + 7 0.40988920 + 8 0.43513796 + 9 0.43513796 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -4.70857207 + 2 0.03329080 + 3 0.12673661 + 4 0.12673661 + 5 0.15961124 + 6 0.47922281 + 7 0.47922281 + 8 0.49186357 + 9 0.51235955 + + Total CPU time for UHF = 0.001 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.001 seconds + + + ************************************************ + | One-shot G0W0 calculation | + | *** Unrestricted version *** | + ************************************************ + + Tamm-Dancoff approximation activated! + + + ------------------------------------------------------------- + RPA@UHF calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.301673 | 8.208931 | + | 2 | 0.301673 | 8.208931 | + | 3 | 0.495256 | 13.476595 | + | 4 | 0.495256 | 13.476595 | + | 5 | 0.664016 | 18.068786 | + | 6 | 0.678515 | 18.463337 | + | 7 | 0.681585 | 18.546884 | + | 8 | 0.681585 | 18.546884 | + | 9 | 0.806855 | 21.955648 | + | 10 | 0.855869 | 23.289381 | + | 11 | 0.856160 | 23.297299 | + | 12 | 0.856160 | 23.297299 | + | 13 | 4.760931 | 129.551529 | + | 14 | 4.798555 | 130.575320 | + | 15 | 4.798555 | 130.575320 | + | 16 | 4.837455 | 131.633855 | + | 17 | 4.837455 | 131.633855 | + | 18 | 4.869807 | 132.514190 | + | 19 | 5.156163 | 140.306330 | + | 20 | 5.167652 | 140.618962 | + ------------------------------------------------------------- + + *** Quasiparticle energies obtained by linearization *** + + -------------------------------------------------------------------------------------------------------------------------------- + Unrestricted one-shot G0W0 calculation (eV) + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 2.972974 2.868076| 0.892301 0.897159| -126.523094 -125.553653| +| 2| -10.592615 0.905889| 0.016891 -0.741062| 0.969734 0.965457| -10.576234 0.190425| +| 3| -6.448889 3.448679| 0.168181 -0.447188| 0.979999 0.970408| -6.284072 3.014724| +| 4| 1.306653 3.448679| -0.110841 -0.447188| 0.984833 0.970408| 1.197494 3.014724| +| 5| 1.306653 4.343243| -0.110841 -0.262704| 0.984833 0.985031| 1.197494 4.084472| +| 6| 10.713239 13.040317| -0.220768 -1.209004| 0.978456 0.791743| 10.497227 12.083096| +| 7| 11.153653 13.040317| -0.418786 -1.209004| 0.966367 0.791743| 10.748952 12.083096| +| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| +| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| + -------------------------------------------------------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -6.284072 + G0W0 LUMO energy (eV): 0.190425 + G0W0 HOMO-LUMO gap (eV): 6.474497 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@G0W0 total energy = -14.518568 + RPA@G0W0 correlation energy = -0.012018 + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.084532 | -2.300242 | + | 2 | 0.003653 | 0.099402 | + | 3 | 0.068619 | 1.867213 | + | 4 | 0.068619 | 1.867213 | + | 5 | 0.143001 | 3.891249 | + | 6 | 0.201811 | 5.491558 | + | 7 | 0.201811 | 5.491558 | + | 8 | 0.259908 | 7.072443 | + | 9 | 0.365209 | 9.937851 | + | 10 | 0.377346 | 10.268119 | + | 11 | 0.380302 | 10.348538 | + | 12 | 0.380302 | 10.348538 | + | 13 | 0.514626 | 14.003674 | + | 14 | 0.514626 | 14.003674 | + | 15 | 0.560391 | 15.249025 | + | 16 | 0.564795 | 15.368849 | + | 17 | 4.226223 | 115.001373 | + | 18 | 4.242892 | 115.454980 | + | 19 | 4.242892 | 115.454980 | + | 20 | 4.367893 | 118.856432 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.300242 eV f = 0.0000 = 0.0037 + ------------------------------------------------------------- + 2A -> 5B = 0.195866 + 3A -> 2B = 0.970045 + 3A -> 8B = -0.120588 + + ------------------------------------------------------------- + Excitation n. 2: 0.099402 eV f = 0.0000 = 1.9985 + ------------------------------------------------------------- + 2A -> 2B = 0.707214 + 2A -> 8B = -0.106883 + 3A -> 5B = 0.674487 + 3A -> 9B = -0.183005 + + ------------------------------------------------------------- + Excitation n. 3: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.381148 + 3A -> 4B = -0.908506 + 3A -> 7B = -0.167192 + + ------------------------------------------------------------- + Excitation n. 4: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.908506 + 3A -> 4B = -0.381148 + 3A -> 6B = 0.167192 + + ------------------------------------------------------------- + Excitation n. 5: 3.891249 eV f = 0.0000 = 0.0234 + ------------------------------------------------------------- + 2A -> 2B = -0.686629 + 3A -> 5B = 0.717296 + + ------------------------------------------------------------- + Excitation n. 6: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.976791 + 2A -> 6B = 0.163785 + 2A -> 7B = 0.128946 + + ------------------------------------------------------------- + Excitation n. 7: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = -0.976791 + 2A -> 6B = 0.128946 + 2A -> 7B = -0.163785 + + ------------------------------------------------------------- + Excitation n. 8: 7.072443 eV f = 0.0000 = 0.0133 + ------------------------------------------------------------- + 2A -> 5B = -0.958868 + 2A -> 9B = 0.190086 + 3A -> 2B = 0.210445 + + ------------------------------------------------------------- + Excitation n. 9: 9.937851 eV f = 0.0000 = 0.9834 + ------------------------------------------------------------- + 2A -> 2B = 0.125265 + 2A -> 8B = 0.287586 + 3A -> 5B = 0.167806 + 3A -> 9B = 0.934578 + + ------------------------------------------------------------- + Excitation n. 10: 10.268119 eV f = 0.0000 = 0.9972 + ------------------------------------------------------------- + 2A -> 9B = 0.305560 + 3A -> 2B = 0.121316 + 3A -> 8B = 0.939179 + + ------------------------------------------------------------- + Excitation n. 11: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.140210 + 3A -> 6B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 12: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.140210 + 3A -> 7B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 13: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.166773 + 2A -> 4B = 0.125060 + 2A -> 6B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 14: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.125060 + 2A -> 4B = -0.166773 + 2A -> 7B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 15: 15.249025 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 2A -> 2B = -0.112678 + 2A -> 8B = -0.946739 + 3A -> 9B = 0.297646 + + ------------------------------------------------------------- + Excitation n. 16: 15.368849 eV f = 0.0000 = 0.9857 + ------------------------------------------------------------- + 2A -> 5B = -0.179874 + 2A -> 9B = -0.929728 + 3A -> 8B = 0.321310 + + ------------------------------------------------------------- + Excitation n. 17: 115.001373 eV f = 0.0000 = 1.0172 + ------------------------------------------------------------- + 1A -> 2B = -0.950651 + 1A -> 8B = 0.310233 + + ------------------------------------------------------------- + Excitation n. 18: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.679768 + 1A -> 5B = 0.568999 + 1A -> 8B = -0.142778 + 1A -> 9B = 0.440193 + + ------------------------------------------------------------- + Excitation n. 19: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.568999 + 1A -> 5B = -0.679768 + 1A -> 8B = -0.440193 + 1A -> 9B = -0.142778 + + ------------------------------------------------------------- + Excitation n. 20: 118.856432 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3B = 0.621799 + 1A -> 4B = -0.570321 + 1A -> 6B = -0.112937 + 1A -> 7B = -0.524731 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + ------------------------------------------------------------------------------- + Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 + Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 + Tr@BSE@UG0W0 correlation energy = 0.0000000000 + Tr@BSE@UG0W0 total energy = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 0.001 seconds + + + ************************************************ + | Self-consistent evGW calculation | + ************************************************ + + Tamm-Dancoff approximation activated! + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent evG0W0 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.027812 2.918396| 0.888540 0.893843| -126.148071 -125.208376| +| 2| -10.592615 0.905889| 0.018212 -0.745147| 0.968764 0.965245| -10.574403 0.160741| +| 3| -6.448889 3.448679| 0.169819 -0.460324| 0.979224 0.968557| -6.279070 2.988355| +| 4| 1.306653 3.448679| -0.114617 -0.460324| 0.984246 0.968557| 1.192036 2.988355| +| 5| 1.306653 4.343243| -0.114617 -0.271972| 0.984246 0.983679| 1.192036 4.071271| +| 6| 10.713239 13.040317| -0.227287 -1.185963| 0.977063 0.755345| 10.485953 11.854354| +| 7| 11.153653 13.040317| -0.430396 -1.185963| 0.964932 0.755345| 10.723257 11.854354| +| 8| 11.840707 13.384290| -0.814398 -1.150389| 0.946074 0.915805| 11.026309 12.233901| +| 9| 11.840707 13.942014| -0.814398 -1.091249| 0.946074 0.924355| 11.026309 12.850765| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 0 + Convergence = 0.01378 + -------------------------------------------------------------------------------------------------------------------------------- + evGW HOMO energy (eV): -6.279070 + evGW LUMO energy (eV): 0.160741 + evGW HOMO-LUMO gap (eV): 6.439811 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@evGW total energy = -14.518568 + RPA@evGW correlation energy = -0.012018 + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent evG1W1 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.031423 2.921845| 0.888354 0.893664| -126.144459 -125.204927| +| 2| -10.592615 0.905889| 0.018241 -0.746193| 0.968712 0.965172| -10.574373 0.159696| +| 3| -6.448889 3.448679| 0.169929 -0.461228| 0.979186 0.968473| -6.278960 2.987451| +| 4| 1.306653 3.448679| -0.114817 -0.461228| 0.984215 0.968473| 1.191836 2.987451| +| 5| 1.306653 4.343243| -0.114817 -0.272649| 0.984215 0.983590| 1.191836 4.070594| +| 6| 10.713239 13.040317| -0.227632 -1.203724| 0.976989 0.770526| 10.485607 11.836593| +| 7| 11.153653 13.040317| -0.430933 -1.203724| 0.964870 0.770526| 10.722720 11.836593| +| 8| 11.840707 13.384290| -0.814197 -1.151366| 0.946127 0.915970| 11.026510 12.232924| +| 9| 11.840707 13.942014| -0.814197 -1.090998| 0.946127 0.924182| 11.026510 12.851016| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 1 + Convergence = 0.00065 + -------------------------------------------------------------------------------------------------------------------------------- + evGW HOMO energy (eV): -6.278960 + evGW LUMO energy (eV): 0.159696 + evGW HOMO-LUMO gap (eV): 6.438656 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@evGW total energy = -14.518582 + RPA@evGW correlation energy = -0.012032 + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent evG2W2 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.031493 2.921909| 0.888349 0.893660| -126.144389 -125.204863| +| 2| -10.592615 0.905889| 0.018244 -0.746235| 0.968711 0.965169| -10.574370 0.159654| +| 3| -6.448889 3.448679| 0.169931 -0.461282| 0.979185 0.968468| -6.278957 2.987397| +| 4| 1.306653 3.448679| -0.114818 -0.461282| 0.984214 0.968468| 1.191836 2.987397| +| 5| 1.306653 4.343243| -0.114818 -0.272657| 0.984214 0.983589| 1.191836 4.070586| +| 6| 10.713239 13.040317| -0.227635 -1.200164| 0.976988 0.777738| 10.485604 11.840153| +| 7| 11.153653 13.040317| -0.430922 -1.200164| 0.964871 0.777738| 10.722731 11.840153| +| 8| 11.840707 13.384290| -0.814237 -1.151837| 0.946121 0.915910| 11.026470 12.232453| +| 9| 11.840707 13.942014| -0.814237 -1.091204| 0.946121 0.924144| 11.026470 12.850810| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 2 + Convergence = 0.00013 + -------------------------------------------------------------------------------------------------------------------------------- + evGW HOMO energy (eV): -6.278957 + evGW LUMO energy (eV): 0.159654 + evGW HOMO-LUMO gap (eV): 6.438611 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@evGW total energy = -14.518582 + RPA@evGW correlation energy = -0.012032 + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent evG3W3 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.031495 2.921910| 0.888349 0.893660| -126.144387 -125.204862| +| 2| -10.592615 0.905889| 0.018244 -0.746229| 0.968711 0.965169| -10.574370 0.159660| +| 3| -6.448889 3.448679| 0.169931 -0.461272| 0.979185 0.968469| -6.278957 2.987406| +| 4| 1.306653 3.448679| -0.114818 -0.461272| 0.984214 0.968469| 1.191835 2.987406| +| 5| 1.306653 4.343243| -0.114818 -0.272658| 0.984214 0.983588| 1.191835 4.070585| +| 6| 10.713239 13.040317| -0.227635 -1.200948| 0.976988 0.776163| 10.485604 11.839369| +| 7| 11.153653 13.040317| -0.430924 -1.200948| 0.964871 0.776163| 10.722729 11.839369| +| 8| 11.840707 13.384290| -0.814235 -1.151710| 0.946122 0.915928| 11.026472 12.232579| +| 9| 11.840707 13.942014| -0.814235 -1.091170| 0.946122 0.924151| 11.026472 12.850843| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 3 + Convergence = 0.00003 + -------------------------------------------------------------------------------------------------------------------------------- + evGW HOMO energy (eV): -6.278957 + evGW LUMO energy (eV): 0.159660 + evGW HOMO-LUMO gap (eV): 6.438617 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@evGW total energy = -14.518582 + RPA@evGW correlation energy = -0.012032 + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent evG4W4 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.031495 2.921910| 0.888349 0.893660| -126.144388 -125.204862| +| 2| -10.592615 0.905889| 0.018244 -0.746230| 0.968711 0.965169| -10.574370 0.159659| +| 3| -6.448889 3.448679| 0.169931 -0.461275| 0.979185 0.968469| -6.278957 2.987404| +| 4| 1.306653 3.448679| -0.114818 -0.461275| 0.984214 0.968469| 1.191835 2.987404| +| 5| 1.306653 4.343243| -0.114818 -0.272657| 0.984214 0.983589| 1.191835 4.070585| +| 6| 10.713239 13.040317| -0.227635 -1.200776| 0.976988 0.776507| 10.485604 11.839541| +| 7| 11.153653 13.040317| -0.430924 -1.200776| 0.964871 0.776507| 10.722729 11.839541| +| 8| 11.840707 13.384290| -0.814235 -1.151740| 0.946122 0.915923| 11.026472 12.232549| +| 9| 11.840707 13.942014| -0.814235 -1.091177| 0.946122 0.924149| 11.026472 12.850836| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 4 + Convergence = 0.00001 + -------------------------------------------------------------------------------------------------------------------------------- + evGW HOMO energy (eV): -6.278957 + evGW LUMO energy (eV): 0.159659 + evGW HOMO-LUMO gap (eV): 6.438616 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@evGW total energy = -14.518582 + RPA@evGW correlation energy = -0.012032 + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.085458 | -2.325427 | + | 2 | 0.003016 | 0.082060 | + | 3 | 0.067503 | 1.836855 | + | 4 | 0.067503 | 1.836855 | + | 5 | 0.142364 | 3.873932 | + | 6 | 0.200755 | 5.462820 | + | 7 | 0.200755 | 5.462820 | + | 8 | 0.259552 | 7.062760 | + | 9 | 0.362378 | 9.860820 | + | 10 | 0.371825 | 10.117879 | + | 11 | 0.371825 | 10.117879 | + | 12 | 0.373803 | 10.171696 | + | 13 | 0.506405 | 13.779974 | + | 14 | 0.506405 | 13.779974 | + | 15 | 0.556930 | 15.154846 | + | 16 | 0.562058 | 15.294382 | + | 17 | 4.212326 | 114.623229 | + | 18 | 4.231057 | 115.132912 | + | 19 | 4.231057 | 115.132912 | + | 20 | 4.352101 | 118.426687 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.325427 eV f = 0.0000 = 0.0037 + ------------------------------------------------------------- + 2A -> 5B = 0.195454 + 3A -> 2B = 0.970107 + 3A -> 8B = -0.120726 + + ------------------------------------------------------------- + Excitation n. 2: 0.082060 eV f = 0.0000 = 1.9985 + ------------------------------------------------------------- + 2A -> 2B = -0.707990 + 2A -> 8B = 0.107166 + 3A -> 5B = -0.673500 + 3A -> 9B = 0.183473 + + ------------------------------------------------------------- + Excitation n. 3: 1.836855 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.487646 + 3A -> 4B = -0.855366 + 3A -> 7B = -0.173941 + + ------------------------------------------------------------- + Excitation n. 4: 1.836855 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.855366 + 3A -> 4B = -0.487646 + 3A -> 6B = 0.173941 + + ------------------------------------------------------------- + Excitation n. 5: 3.873932 eV f = 0.0000 = 0.0235 + ------------------------------------------------------------- + 2A -> 2B = -0.685724 + 3A -> 5B = 0.718135 + + ------------------------------------------------------------- + Excitation n. 6: 5.462820 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.294759 + 2A -> 4B = -0.931600 + 2A -> 6B = 0.169603 + 2A -> 7B = -0.128346 + + ------------------------------------------------------------- + Excitation n. 7: 5.462820 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.931600 + 2A -> 4B = -0.294759 + 2A -> 6B = -0.128346 + 2A -> 7B = -0.169603 + + ------------------------------------------------------------- + Excitation n. 8: 7.062760 eV f = 0.0000 = 0.0133 + ------------------------------------------------------------- + 2A -> 5B = 0.958750 + 2A -> 9B = -0.190876 + 3A -> 2B = -0.210203 + + ------------------------------------------------------------- + Excitation n. 9: 9.860820 eV f = 0.0000 = 0.9833 + ------------------------------------------------------------- + 2A -> 2B = 0.125843 + 2A -> 8B = 0.288439 + 3A -> 5B = 0.168099 + 3A -> 9B = 0.934185 + + ------------------------------------------------------------- + Excitation n. 10: 10.117879 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.145459 + 3A -> 6B = -0.984197 + + ------------------------------------------------------------- + Excitation n. 11: 10.117879 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.145459 + 3A -> 7B = -0.984197 + + ------------------------------------------------------------- + Excitation n. 12: 10.171696 eV f = 0.0000 = 0.9972 + ------------------------------------------------------------- + 2A -> 5B = 0.100126 + 2A -> 9B = 0.303639 + 3A -> 2B = 0.121238 + 3A -> 8B = 0.939721 + + ------------------------------------------------------------- + Excitation n. 13: 13.779974 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.137313 + 2A -> 4B = 0.162431 + 2A -> 6B = 0.946148 + 2A -> 7B = -0.244051 + + ------------------------------------------------------------- + Excitation n. 14: 13.779974 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.162431 + 2A -> 4B = 0.137313 + 2A -> 6B = -0.244051 + 2A -> 7B = -0.946148 + + ------------------------------------------------------------- + Excitation n. 15: 15.154846 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 2A -> 2B = -0.112669 + 2A -> 8B = -0.946442 + 3A -> 9B = 0.298544 + + ------------------------------------------------------------- + Excitation n. 16: 15.294382 eV f = 0.0000 = 0.9858 + ------------------------------------------------------------- + 2A -> 5B = -0.180475 + 2A -> 9B = -0.930192 + 3A -> 8B = 0.319628 + + ------------------------------------------------------------- + Excitation n. 17: 114.623229 eV f = 0.0000 = 1.0172 + ------------------------------------------------------------- + 1A -> 2B = -0.950569 + 1A -> 8B = 0.310485 + + ------------------------------------------------------------- + Excitation n. 18: 115.132912 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.832072 + 1A -> 5B = 0.306166 + 1A -> 8B = -0.282841 + 1A -> 9B = 0.365951 + + ------------------------------------------------------------- + Excitation n. 19: 115.132912 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = 0.306166 + 1A -> 5B = 0.832072 + 1A -> 8B = 0.365951 + 1A -> 9B = 0.282841 + + ------------------------------------------------------------- + Excitation n. 20: 118.426687 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3B = 0.785972 + 1A -> 4B = 0.291048 + 1A -> 6B = -0.526866 + 1A -> 7B = -0.141237 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + ------------------------------------------------------------------------------- + Tr@BSE@evUGW correlation energy (spin-conserved) =******************** + Tr@BSE@evUGW correlation energy (spin-flip) = -0.0000000000 + Tr@BSE@evUGW correlation energy =******************** + Tr@BSE@evUGW total energy =******************** + ------------------------------------------------------------------------------- + + Total CPU time for evGW = 0.003 seconds + + Total CPU time for QuAcK = 0.008 seconds + diff --git a/output/Be/BSE@qsGW_methods b/output/Be/BSE@qsGW_methods new file mode 100644 index 0000000..341d015 --- /dev/null +++ b/output/Be/BSE@qsGW_methods @@ -0,0 +1,21 @@ +# RHF UHF KS MOM + F T F F +# MP2* MP3 MP2-F12 + F F F +# CCD CCSD CCSD(T) + F F F +# drCCD rCCD lCCD pCCD + F F F F +# CIS* CIS(D) CID CISD + F F F F +# RPA* RPAx* ppRPA + F F F +# G0F2 evGF2 G0F3 evGF3 + F F F F +# G0W0* evGW* qsGW* + F F T +# G0T0 evGT qsGT + F F F +# MCMP2 + F +# * unrestricted version available diff --git a/output/Be/BSE@qsGW_options b/output/Be/BSE@qsGW_options new file mode 100644 index 0000000..d39499a --- /dev/null +++ b/output/Be/BSE@qsGW_options @@ -0,0 +1,18 @@ +# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess + 128 0.0000001 T 5 1 1 F +# MP: + +# CC: maxSCF thresh DIIS n_diis + 64 0.0000001 T 5 +# spin: TDA singlet triplet spin_conserved spin_flip + T T T T T +# GF: maxSCF thresh DIIS n_diis lin eta renorm + 256 0.00001 T 5 T 0.0 3 +# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 + 256 0.00001 T 5 T 0.00367493 F F F F F +# ACFDT: AC Kx XBS + F F T +# BSE: BSE dBSE dTDA evDyn + T F T F +# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift + 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/BSE@qsGW_output b/output/Be/BSE@qsGW_output new file mode 100644 index 0000000..b1503c4 --- /dev/null +++ b/output/Be/BSE@qsGW_output @@ -0,0 +1,861 @@ +15 significant shell pairs computed in 0.000024 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 0.006419 seconds + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 1 + ---------------------- + + ---------------------- +Number of spin-up electron 3 +Number of spin-down electron 1 + Total number of electron 4 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 4.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 + + ------------------ + Nuclear repulsion energy = 0.0000000000 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 5 + ------------------ + s-type shell with K = 6 + Exponents Contraction + 1264.5856900000 0.0019447576 + 189.9368060000 0.0148350520 + 43.1590890000 0.0720905463 + 12.0986627000 0.2371541500 + 3.8063232200 0.4691986519 + 1.2728903000 0.3565202279 + s-type shell with K = 3 + Exponents Contraction + 3.1964630980 -0.1126487285 + 0.7478133038 -0.2295064079 + 0.2199663302 1.1869167640 + s-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 3.1964630980 0.0559801998 + 0.7478133038 0.2615506110 + 0.2199663302 0.7939723389 + p-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + ------------------ + Number of shells 5 + ------------------ + + ------------------ + Number of basis functions 9 + ------------------ + + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.001 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -14.2683005477 | -2.9787752533 | 1.000000 | + | 2 | -14.4747815593 | -2.8292177722 | 0.066894 | + | 3 | -14.5023807587 | -2.7704883353 | 0.026887 | + | 4 | -14.5059661937 | -2.7516126403 | 0.010607 | + | 5 | -14.5064623932 | -2.7452190525 | 0.004225 | + | 6 | -14.5065364341 | -2.7429537702 | 0.001702 | + | 7 | -14.5065481942 | -2.7421253272 | 0.000693 | + | 8 | -14.5065501458 | -2.7418146328 | 0.000284 | + | 9 | -14.5065504787 | -2.7416955790 | 0.000117 | + | 10 | -14.5065505365 | -2.7416491031 | 0.000049 | + | 11 | -14.5065505466 | -2.7416306708 | 0.000020 | + | 12 | -14.5065505484 | -2.7416232638 | 0.000008 | + | 13 | -14.5065505487 | -2.7416202554 | 0.000004 | + | 14 | -14.5065505487 | -2.7416190232 | 0.000001 | + | 15 | -14.5065505488 | -2.7416185151 | 0.000001 | + | 16 | -14.5065505488 | -2.7416183045 | 0.000000 | + | 17 | -14.5065505488 | -2.7416182169 | 0.000000 | + | 18 | -14.5065505488 | -2.7416181804 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9311388489 au + One-electron a energy: -10.9912119254 au + One-electron b energy: -7.9399269235 au + Kinetic energy: 14.5581042187 au + Kinetic a energy: 7.7845609916 au + Kinetic b energy: 6.7735432271 au + Potential energy: -33.4892430677 au + Potential a energy: -18.7757729170 au + Potential b energy: -14.7134701506 au + ------------------------------------------------- + Two-electron energy: 4.4245883002 au + Two-electron aa energy: 1.1932335903 au + Two-electron ab energy: 3.2313547098 au + Two-electron bb energy: -0.0000000000 au + Coulomb energy: 7.1662064805 au + Coulomb aa energy: 2.7997525862 au + Coulomb ab energy: 3.2313547098 au + Coulomb bb energy: 1.1350991845 au + Exchange energy: -2.7416181804 au + Exchange a energy: -1.6065189959 au + Exchange b energy: -1.1350991845 au + ------------------------------------------------- + Electronic energy: -14.5065505488 au + Nuclear repulsion: 0.0000000000 au + UHF energy: -14.5065505488 au + ------------------------------------------------- + UHF HOMO a energy: -6.448888 eV + UHF LUMO a energy: 1.306653 eV + UHF HOMOa-LUMOa gap: 7.755541 eV + ------------------------------------------------- + UHF HOMO b energy: -128.126774 eV + UHF LUMO b energy: 0.905888 eV + UHF HOMOb-LUMOb gap : 129.032662 eV + ------------------------------------------------- + S (exact) : 3.000000 + S : 3.000000 + (exact) : 2.000000 + : 2.000000 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 0.000000 + ------------------------------------------------- + + ----------------------------------------- + UHF spin-up orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99757840 0.22433488 0.00000000 0.00000000 0.00000000 + 2 0.01808137 -0.35232022 0.00000000 0.00000000 0.00000000 + 3 -0.00536995 -0.70063716 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.54100043 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.31596489 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.31596489 + 7 0.00000000 0.00000000 0.55363102 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.76062732 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.76062732 + 6 7 8 9 + 1 0.00000000 -0.00978672 0.00000000 0.00000000 + 2 0.00000000 -2.00710392 0.00000000 0.00000000 + 3 0.00000000 1.92140978 0.00000000 0.00000000 + 4 1.23203786 0.00000000 0.00000000 0.00000000 + 5 0.00000000 0.00000000 1.30796213 0.00000000 + 6 0.00000000 0.00000000 0.00000000 -1.30796213 + 7 -1.22641406 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -1.10997515 0.00000000 + 9 0.00000000 0.00000000 0.00000000 1.10997515 + + ----------------------------------------- + UHF spin-down orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000 + 2 0.01770722 -0.02073422 0.00000000 0.00000000 0.00000000 + 3 -0.00612257 1.04026495 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.14992376 + 5 0.00000000 0.00000000 0.18433616 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 -0.18433616 0.00000000 + 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.89345934 + 8 0.00000000 0.00000000 0.86723241 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 -0.86723241 0.00000000 + 6 7 8 9 + 1 0.00000000 0.00000000 0.03121870 0.00000000 + 2 0.00000000 0.00000000 -2.03768966 0.00000000 + 3 0.00000000 0.00000000 1.76083735 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.33720665 + 5 0.00000000 1.33289869 0.00000000 0.00000000 + 6 -1.33289869 0.00000000 0.00000000 0.00000000 + 7 0.00000000 0.00000000 0.00000000 -1.00614569 + 8 0.00000000 -1.02883755 0.00000000 0.00000000 + 9 1.02883755 0.00000000 0.00000000 0.00000000 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -4.74712623 + 2 -0.38927144 + 3 -0.23699228 + 4 0.04801861 + 5 0.04801861 + 6 0.39370429 + 7 0.40988917 + 8 0.43513793 + 9 0.43513793 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -4.70857214 + 2 0.03329078 + 3 0.12673660 + 4 0.12673660 + 5 0.15961122 + 6 0.47922277 + 7 0.47922277 + 8 0.49186355 + 9 0.51235951 + + Total CPU time for UHF = 0.001 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.001 seconds + + + ************************************************* + | Self-consistent unrestricted qsGW calculation | + ************************************************* + + !! ERIs in MO basis will be overwritten in qsUGW !! + + Tamm-Dancoff approximation activated! + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG0W0 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175884 -128.126774| 2.977743 2.872275| 0.892301 0.897159| -126.203238 -125.258995| +| 2| -10.592615 0.905888| 0.005546 -1.349534| 0.969734 0.965457| -10.575544 0.124917| +| 3| -6.448888 3.448678| 0.097358 -0.633973| 0.979999 0.970408| -6.280709 2.938554| +| 4| 1.306653 3.448678| 0.098062 -1.070070| 0.984833 0.970408| 1.183818 2.938554| +| 5| 1.306653 4.343243| -0.657273 -1.500953| 0.984833 0.985031| 1.183818 4.057755| +| 6| 10.713239 13.040316| -0.657273 -1.500953| 0.978456 0.791743| 10.492473 11.894246| +| 7| 11.153652 13.040316| 0.109505 -0.173766| 0.966367 0.791743| 10.735012 11.894246| +| 8| 11.840706 13.384289| 0.006963 -0.258446| 0.945109 0.916762| 11.034357 12.282366| +| 9| 11.840706 13.942012| 0.006963 -0.258446| 0.945109 0.926119| 11.034357 12.879277| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 0 + max(|FPS - SPF|) = 1.00000 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.280709 eV + qsUGW LUMO energy: 0.124917 eV + qsUGW HOMO-LUMO gap : 6.405626 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.411601 au + qsUGW exchange energy: -2.741173 au + qsUGW correlation energy: 0.094347 au + RPA@qsUGW correlation energy: -0.011804 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG1W1 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175884 -128.126774| 3.054765 2.938185| 0.887795 0.893593| -126.137400 -125.190096| +| 2| -10.592615 0.905888| -0.013098 -1.370382| 0.968444 0.961602| -10.577414 0.129595| +| 3| -6.448888 3.448678| 0.106614 -0.628145| 0.979140 0.964295| -6.277680 2.976413| +| 4| 1.306653 3.448678| 0.102499 -1.082212| 0.982914 0.964295| 1.188437 2.976413| +| 5| 1.306653 4.343243| -0.656167 -1.530222| 0.982914 0.981301| 1.188437 4.052065| +| 6| 10.713239 13.040316| -0.656167 -1.530222| 0.976627 0.787272| 10.485724 11.852086| +| 7| 11.153652 13.040316| 0.105195 -0.181755| 0.966480 0.787272| 10.726198 11.852086| +| 8| 11.840706 13.384289| 0.007771 -0.208912| 0.946420 0.917289| 11.031888 12.257301| +| 9| 11.840706 13.942012| 0.007771 -0.208912| 0.946420 0.922262| 11.031888 12.862095| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 1 + max(|FPS - SPF|) = 1.00000 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.277680 eV + qsUGW LUMO energy: 0.129595 eV + qsUGW HOMO-LUMO gap : 6.407275 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.409908 au + qsUGW exchange energy: -2.740808 au + qsUGW correlation energy: 0.096814 au + RPA@qsUGW correlation energy: -0.012140 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG2W2 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175884 -128.126774| 3.056071 2.938916| 0.887710 0.893539| -126.126709 -125.176228| +| 2| -10.592615 0.905888| -0.010701 -1.370103| 0.968367 0.961564| -10.576721 0.134925| +| 3| -6.448888 3.448678| 0.107367 -0.627272| 0.979139 0.963936| -6.273087 2.981952| +| 4| 1.306653 3.448678| 0.102382 -1.080356| 0.982920 0.963936| 1.192475 2.981952| +| 5| 1.306653 4.343243| -0.655420 -1.511528| 0.982920 0.981393| 1.192475 4.055177| +| 6| 10.713239 13.040316| -0.655420 -1.511528| 0.976611 0.800139| 10.489630 11.866355| +| 7| 11.153652 13.040316| 0.105123 -0.181922| 0.966562 0.800139| 10.727031 11.866355| +| 8| 11.840706 13.384289| 0.007658 -0.212980| 0.946420 0.917551| 11.036079 12.262206| +| 9| 11.840706 13.942012| 0.007658 -0.212980| 0.946420 0.921827| 11.036079 12.869227| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 2 + max(|FPS - SPF|) = 0.00017 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.273087 eV + qsUGW LUMO energy: 0.134925 eV + qsUGW HOMO-LUMO gap : 6.408012 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.409709 au + qsUGW exchange energy: -2.740912 au + qsUGW correlation energy: 0.096871 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG3W3 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175884 -128.126774| 3.055752 2.938540| 0.887716 0.893547| -126.124725 -125.173478| +| 2| -10.592615 0.905888| -0.009982 -1.369136| 0.968351 0.961604| -10.576730 0.136179| +| 3| -6.448888 3.448678| 0.107563 -0.627123| 0.979145 0.964054| -6.271847 2.981404| +| 4| 1.306653 3.448678| 0.102193 -1.080492| 0.982928 0.964054| 1.193404 2.981404| +| 5| 1.306653 4.343243| -0.655191 -1.517154| 0.982928 0.981421| 1.193404 4.055841| +| 6| 10.713239 13.040316| -0.655191 -1.517154| 0.976606 0.795359| 10.490709 11.865911| +| 7| 11.153652 13.040316| 0.105096 -0.181863| 0.966594 0.795359| 10.727121 11.865911| +| 8| 11.840706 13.384289| 0.007621 -0.212372| 0.946421 0.917595| 11.037046 12.263727| +| 9| 11.840706 13.942012| 0.007621 -0.212372| 0.946421 0.921884| 11.037046 12.870504| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 3 + max(|FPS - SPF|) = 0.00005 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.271847 eV + qsUGW LUMO energy: 0.136179 eV + qsUGW HOMO-LUMO gap : 6.408026 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.409674 au + qsUGW exchange energy: -2.740944 au + qsUGW correlation energy: 0.096864 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG4W4 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175884 -128.126774| 3.055596 2.938382| 0.887719 0.893550| -126.124455 -125.173045| +| 2| -10.592615 0.905888| -0.009787 -1.369505| 0.968347 0.961604| -10.576820 0.136254| +| 3| -6.448888 3.448678| 0.107620 -0.627211| 0.979147 0.964047| -6.271518 2.981909| +| 4| 1.306653 3.448678| 0.102099 -1.080457| 0.982929 0.964047| 1.193586 2.981909| +| 5| 1.306653 4.343243| -0.655128 -1.515621| 0.982929 0.981419| 1.193586 4.055933| +| 6| 10.713239 13.040316| -0.655128 -1.515621| 0.976602 0.796319| 10.490988 11.866817| +| 7| 11.153652 13.040316| 0.105081 -0.181894| 0.966603 0.796319| 10.727062 11.866817| +| 8| 11.840706 13.384289| 0.007612 -0.212480| 0.946422 0.917571| 11.037208 12.263837| +| 9| 11.840706 13.942012| 0.007612 -0.212480| 0.946422 0.921873| 11.037208 12.870775| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 4 + max(|FPS - SPF|) = 0.00001 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.271518 eV + qsUGW LUMO energy: 0.136254 eV + qsUGW HOMO-LUMO gap : 6.407772 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.409671 au + qsUGW exchange energy: -2.740951 au + qsUGW correlation energy: 0.096856 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent qsG5W5 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175884 -128.126774| 3.055548 2.938330| 0.887720 0.893551| -126.124480 -125.173030| +| 2| -10.592615 0.905888| -0.009733 -1.369414| 0.968345 0.961606| -10.576877 0.136305| +| 3| -6.448888 3.448678| 0.107639 -0.627187| 0.979148 0.964053| -6.271430 2.981818| +| 4| 1.306653 3.448678| 0.102057 -1.080469| 0.982929 0.964053| 1.193610 2.981818| +| 5| 1.306653 4.343243| -0.655110 -1.516092| 0.982929 0.981420| 1.193610 4.055943| +| 6| 10.713239 13.040316| -0.655110 -1.516092| 0.976601 0.795951| 10.491059 11.866672| +| 7| 11.153652 13.040316| 0.105074 -0.181891| 0.966606 0.795951| 10.727015 11.866672| +| 8| 11.840706 13.384289| 0.007609 -0.212428| 0.946422 0.917576| 11.037214 12.263888| +| 9| 11.840706 13.942012| 0.007609 -0.212428| 0.946422 0.921877| 11.037214 12.870776| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 5 + max(|FPS - SPF|) = 0.00001 + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW HOMO energy: -6.271430 eV + qsUGW LUMO energy: 0.136305 eV + qsUGW HOMO-LUMO gap : 6.407735 eV + -------------------------------------------------------------------------------------------------------------------------------- + qsUGW total energy: -14.409672 au + qsUGW exchange energy: -2.740951 au + qsUGW correlation energy: 0.096855 au + RPA@qsUGW correlation energy: -0.012146 au + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9321521219 au + One-electron a energy: -10.9932045144 au + One-electron b energy: -7.9389476075 au + + Kinetic energy: 14.5514960369 au + Kinetic a energy: 7.7848435595 au + Kinetic b energy: 6.7666524773 au + + Potential energy: -33.4836481588 au + Potential a energy: -18.7780480739 au + Potential b energy: -14.7056000848 au + ------------------------------------------------- + Two-electron energy: 4.4256255366 au + Two-electron aa energy: 1.1945041897 au + Two-electron ab energy: 3.2311213469 au + Two-electron bb energy: 0.0000000000 au + + Coulomb energy: 7.1665768957 au + Coulomb aa energy: 2.8012753107 au + Coulomb ab energy: 3.2311213469 au + Coulomb bb energy: 1.1341802381 au + + Exchange energy: -2.7409513591 au + Exchange a energy: -1.6067711210 au + Exchange b energy: -1.1341802381 au + + Correlation energy: 0.0968550338 au + Correlation aa energy: 0.0297304307 au + Correlation ab energy: 0.0401741855 au + Correlation bb energy: 0.0269504175 au + ------------------------------------------------- + Electronic energy: -14.4096715516 au + Nuclear repulsion: 0.0000000000 au + qsUGW energy: -14.4096715516 au + ------------------------------------------------- + S (exact) : 3.000000 + S : 3.000000 + (exact) : 2.000000 + : 2.000000 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + -0.000000 -0.000000 0.000000 0.000000 + ------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.006320 | 0.171987 | + | 2 | 0.006320 | 0.171987 | + | 3 | 0.192505 | 5.238321 | + | 4 | 0.192505 | 5.238321 | + | 5 | 0.361597 | 9.839544 | + | 6 | 0.363731 | 9.897636 | + | 7 | 0.363731 | 9.897636 | + | 8 | 0.381487 | 10.380781 | + | 9 | 0.511660 | 13.922969 | + | 10 | 0.514427 | 13.998270 | + | 11 | 0.514427 | 13.998270 | + | 12 | 0.543971 | 14.802203 | + | 13 | 4.196549 | 114.193925 | + | 14 | 4.265107 | 116.059483 | + | 15 | 4.265107 | 116.059483 | + | 16 | 4.315173 | 117.421833 | + | 17 | 4.315173 | 117.421833 | + | 18 | 4.371359 | 118.950727 | + | 19 | 4.606665 | 125.353752 | + | 20 | 4.631126 | 126.019344 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + Transition dipole moment (au) + --------------------------------------------------------------- + # X Y Z dip. str. osc. str. + --------------------------------------------------------------- + 1 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 3 -0.000000 -1.392419 0.662572 2.377833 0.305163 + 4 -0.000000 -0.676251 -1.352710 2.287139 0.293523 + 5 0.720086 0.000000 -0.000000 0.518523 0.124998 + 6 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 7 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 -0.000000 0.000000 0.000000 0.000000 0.000000 + 9 -0.621529 0.000000 0.000000 0.386298 0.131769 + 10 0.000000 0.021748 0.351979 0.124362 0.042650 + 11 -0.000000 -0.030687 -0.002258 0.000947 0.000325 + 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 14 0.000000 -0.040012 0.046097 0.003726 0.010594 + 15 0.000000 0.000505 -0.112113 0.012570 0.035740 + 16 0.000000 -0.019112 -0.032814 0.001442 0.004148 + 17 0.000000 -0.081786 -0.101628 0.017017 0.048955 + 18 -0.039399 0.000000 -0.000000 0.001552 0.004524 + 19 -0.180861 0.000000 -0.000000 0.032711 0.100458 + 20 0.000000 -0.008720 -0.010940 0.000196 0.000604 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 0.171987 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 3A -> 4A = 0.103363 + 3A -> 5A = -0.984338 + 3A -> 9A = -0.142784 + + ------------------------------------------------------------- + Excitation n. 2: 0.171987 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 3A -> 4A = 0.984338 + 3A -> 5A = 0.103363 + 3A -> 8A = -0.142784 + + ------------------------------------------------------------- + Excitation n. 3: 5.238321 eV f = 0.3052 = 2.0000 + ------------------------------------------------------------- + 2A -> 4A = 0.891606 + 2A -> 5A = 0.435341 + 2A -> 8A = -0.117566 + + ------------------------------------------------------------- + Excitation n. 4: 5.238321 eV f = 0.2935 = 2.0001 + ------------------------------------------------------------- + 2A -> 4A = 0.435341 + 2A -> 5A = -0.891606 + 2A -> 9A = -0.117566 + + ------------------------------------------------------------- + Excitation n. 5: 9.839544 eV f = 0.1250 = 2.0000 + ------------------------------------------------------------- + 2A -> 6A = -0.240942 + 3A -> 7A = 0.970534 + + ------------------------------------------------------------- + Excitation n. 6: 9.897636 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 3A -> 5A = 0.133533 + 3A -> 8A = 0.461473 + 3A -> 9A = -0.875585 + + ------------------------------------------------------------- + Excitation n. 7: 9.897636 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 3A -> 4A = 0.133533 + 3A -> 8A = 0.875585 + 3A -> 9A = 0.461473 + + ------------------------------------------------------------- + Excitation n. 8: 10.380781 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 3A -> 6A = -0.999555 + + ------------------------------------------------------------- + Excitation n. 9: 13.922969 eV f = 0.1318 = 2.0001 + ------------------------------------------------------------- + 2A -> 6A = -0.970522 + 3A -> 7A = -0.240952 + + ------------------------------------------------------------- + Excitation n. 10: 13.998270 eV f = 0.0427 = 2.0001 + ------------------------------------------------------------- + 2A -> 5A = 0.124246 + 2A -> 9A = -0.989450 + + ------------------------------------------------------------- + Excitation n. 11: 13.998270 eV f = 0.0003 = 2.0001 + ------------------------------------------------------------- + 2A -> 4A = 0.124246 + 2A -> 8A = 0.989450 + + ------------------------------------------------------------- + Excitation n. 12: 14.802203 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 2A -> 7A = -0.999560 + + ------------------------------------------------------------- + Excitation n. 13: 114.193925 eV f = 0.0000 = 2.0004 + ------------------------------------------------------------- + 1B -> 2B = -0.965389 + 1B -> 8B = 0.255065 + + ------------------------------------------------------------- + Excitation n. 14: 116.059483 eV f = 0.0106 = 3.0104 + ------------------------------------------------------------- + 1A -> 4A = -0.637051 + 1A -> 5A = -0.548423 + 1A -> 8A = 0.331358 + 1A -> 9A = -0.220949 + 1B -> 3B = -0.248259 + 1B -> 4B = 0.178125 + 1B -> 6B = 0.132039 + 1B -> 7B = -0.154821 + + ------------------------------------------------------------- + Excitation n. 15: 116.059483 eV f = 0.0357 = 2.9308 + ------------------------------------------------------------- + 1A -> 4A = -0.548423 + 1A -> 5A = 0.637051 + 1A -> 8A = 0.220949 + 1A -> 9A = 0.331358 + 1B -> 3B = -0.178125 + 1B -> 4B = -0.248259 + 1B -> 6B = 0.154821 + 1B -> 7B = 0.132039 + + ------------------------------------------------------------- + Excitation n. 16: 117.421833 eV f = 0.0041 = 3.5266 + ------------------------------------------------------------- + 1A -> 4A = 0.335504 + 1A -> 8A = -0.103053 + 1B -> 3B = -0.771892 + 1B -> 4B = -0.305292 + 1B -> 6B = 0.415554 + + ------------------------------------------------------------- + Excitation n. 17: 117.421833 eV f = 0.0490 = 2.5194 + ------------------------------------------------------------- + 1A -> 5A = 0.335504 + 1A -> 9A = 0.103053 + 1B -> 3B = -0.305292 + 1B -> 4B = 0.771892 + 1B -> 7B = -0.415554 + + ------------------------------------------------------------- + Excitation n. 18: 118.950727 eV f = 0.0045 = 2.4058 + ------------------------------------------------------------- + 1B -> 5B = -0.876831 + 1B -> 9B = -0.474585 + + ------------------------------------------------------------- + Excitation n. 19: 125.353752 eV f = 0.1005 = 2.5910 + ------------------------------------------------------------- + 1A -> 6A = -0.943085 + 1B -> 5B = 0.218480 + 1B -> 9B = -0.250684 + + ------------------------------------------------------------- + Excitation n. 20: 126.019344 eV f = 0.0006 = 3.7578 + ------------------------------------------------------------- + 1A -> 4A = 0.174276 + 1A -> 5A = 0.196228 + 1A -> 8A = 0.374009 + 1A -> 9A = -0.329288 + 1B -> 3B = 0.295768 + 1B -> 4B = -0.278969 + 1B -> 6B = 0.389618 + 1B -> 7B = -0.604735 + +Thomas-Reiche-Kuhn sum rule = 1.103451 + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.093038 | -2.531697 | + | 2 | -0.005726 | -0.155822 | + | 3 | 0.057375 | 1.561241 | + | 4 | 0.057375 | 1.561241 | + | 5 | 0.136322 | 3.709501 | + | 6 | 0.188765 | 5.136549 | + | 7 | 0.188765 | 5.136549 | + | 8 | 0.253036 | 6.885466 | + | 9 | 0.369727 | 10.060789 | + | 10 | 0.381392 | 10.378201 | + | 11 | 0.382141 | 10.398597 | + | 12 | 0.382141 | 10.398597 | + | 13 | 0.518698 | 14.114488 | + | 14 | 0.518698 | 14.114488 | + | 15 | 0.563754 | 15.340541 | + | 16 | 0.567965 | 15.455109 | + | 17 | 4.195282 | 114.159447 | + | 18 | 4.219892 | 114.829120 | + | 19 | 4.219892 | 114.829120 | + | 20 | 4.326321 | 117.725186 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.531697 eV f = 0.0000 = 0.0218 + ------------------------------------------------------------- + 2A -> 5B = -0.199396 + 3A -> 2B = -0.970093 + 3A -> 8B = 0.114939 + + ------------------------------------------------------------- + Excitation n. 2: -0.155822 eV f = 0.0000 = 1.8451 + ------------------------------------------------------------- + 2A -> 2B = -0.711135 + 2A -> 8B = 0.101443 + 3A -> 5B = -0.672373 + 3A -> 9B = -0.178633 + + ------------------------------------------------------------- + Excitation n. 3: 1.561241 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.959419 + 3A -> 4B = -0.223481 + 3A -> 6B = -0.153229 + + ------------------------------------------------------------- + Excitation n. 4: 1.561241 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.223481 + 3A -> 4B = 0.959419 + 3A -> 7B = -0.153229 + + ------------------------------------------------------------- + Excitation n. 5: 3.709501 eV f = 0.0000 = 0.0808 + ------------------------------------------------------------- + 2A -> 2B = -0.684459 + 3A -> 5B = 0.719458 + + ------------------------------------------------------------- + Excitation n. 6: 5.136549 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.960500 + 2A -> 4B = 0.185708 + 2A -> 6B = -0.206972 + + ------------------------------------------------------------- + Excitation n. 7: 5.136549 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.185708 + 2A -> 4B = 0.960500 + 2A -> 7B = -0.206972 + + ------------------------------------------------------------- + Excitation n. 8: 6.885466 eV f = 0.0000 = 0.2176 + ------------------------------------------------------------- + 2A -> 5B = -0.958959 + 2A -> 9B = -0.187799 + 3A -> 2B = 0.212406 + + ------------------------------------------------------------- + Excitation n. 9: 10.060789 eV f = 0.0000 = 1.0564 + ------------------------------------------------------------- + 2A -> 2B = 0.117886 + 2A -> 8B = 0.281897 + 3A -> 5B = 0.166903 + 3A -> 9B = -0.937429 + + ------------------------------------------------------------- + Excitation n. 10: 10.378201 eV f = 0.0000 = 0.9668 + ------------------------------------------------------------- + 2A -> 9B = 0.299647 + 3A -> 2B = -0.117452 + 3A -> 8B = -0.942707 + + ------------------------------------------------------------- + Excitation n. 11: 10.398597 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.171890 + 3A -> 6B = -0.948981 + 3A -> 7B = 0.264316 + + ------------------------------------------------------------- + Excitation n. 12: 10.398597 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.171890 + 3A -> 6B = 0.264316 + 3A -> 7B = 0.948981 + + ------------------------------------------------------------- + Excitation n. 13: 14.114488 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.205583 + 2A -> 6B = 0.971769 + 2A -> 7B = -0.112744 + + ------------------------------------------------------------- + Excitation n. 14: 14.114488 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = -0.205583 + 2A -> 6B = -0.112744 + 2A -> 7B = -0.971769 + + ------------------------------------------------------------- + Excitation n. 15: 15.340541 eV f = 0.0000 = 1.0177 + ------------------------------------------------------------- + 2A -> 2B = 0.109105 + 2A -> 8B = 0.949375 + 3A -> 9B = 0.290421 + + ------------------------------------------------------------- + Excitation n. 16: 15.455109 eV f = 0.0000 = 0.7937 + ------------------------------------------------------------- + 2A -> 5B = 0.181440 + 2A -> 9B = -0.932200 + 3A -> 8B = -0.313168 + + ------------------------------------------------------------- + Excitation n. 17: 114.159447 eV f = 0.0000 = 1.0129 + ------------------------------------------------------------- + 1A -> 2B = -0.955991 + 1A -> 8B = 0.293364 + + ------------------------------------------------------------- + Excitation n. 18: 114.829120 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.109360 + 1A -> 5B = 0.886942 + 1A -> 9B = 0.448748 + + ------------------------------------------------------------- + Excitation n. 19: 114.829120 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.886942 + 1A -> 5B = -0.109360 + 1A -> 8B = 0.448748 + + ------------------------------------------------------------- + Excitation n. 20: 117.725186 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = 0.863192 + 1A -> 6B = -0.117626 + 1A -> 7B = -0.490941 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + ------------------------------------------------------------------------------- + Tr@BSE@qsUGW correlation energy (spin-conserved) = -0.0000000000 + Tr@BSE@qsUGW correlation energy (spin-flip) = 0.0000000000 + Tr@BSE@qsUGW correlation energy = -0.0000000000 + Tr@BSE@qsUGW total energy = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for qsGW = 0.007 seconds + + Total CPU time for QuAcK = 0.011 seconds + diff --git a/output/Be/be_adc2.inp b/output/Be/be_adc2.inp new file mode 100644 index 0000000..0aab1c8 --- /dev/null +++ b/output/Be/be_adc2.inp @@ -0,0 +1,21 @@ +$comment +SF-ADC(2) +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2) +BASIS = 6-31G +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = 10 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/output/Be/be_adc2.out b/output/Be/be_adc2.out new file mode 100644 index 0000000..a09fc25 --- /dev/null +++ b/output/Be/be_adc2.out @@ -0,0 +1,2410 @@ +You are running Q-Chem version: 5.2.1 +QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! +unset QCLOCALSCR ... + +# +# job setting +# +local host: lcpq-curie.ups-tlse.fr +current dir: /mnt/beegfs/emonino/Be +input file: be_adc2.inp +output file: +nprocs : 0 +nthreads : 1 +# +# qchem installation setting +# +QC: /share/apps/common/q-chem/5.2.1 +QCAUX: /share/apps/common/q-chem/5.2.1/qcaux +QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +PARALLEL: -DSERIAL +QCMPI: seq +# +# qchem directory setting +# +qcrun: qchem39554 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem39554 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem39554 +workdir0: /mnt/beegfs/tmpdir/qchem39554 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /share/apps/common/q-chem/5.2.1/bin/mpi/machines + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE + +Running Job 1 of 1 be_adc2.inp +qchem be_adc2.inp_39554.0 /mnt/beegfs/tmpdir/qchem39554/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_adc2.inp_39554.0 /mnt/beegfs/tmpdir/qchem39554/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 3 11:21:40 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem39554// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 6 +NElect 4 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC(2) +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2) +BASIS = 6-31G +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = 10 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 Be 0.0000000000 0.0000000000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 0.00000000 hartrees + There are 3 alpha and 1 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31G + There are 3 shells and 9 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + A cutoff of 1.0D-11 yielded 6 shell pairs + There are 57 function pairs + Smallest overlap matrix eigenvalue = 1.29E-01 + + Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 4.000000 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -14.5667639970 7.25E-09 + 2 -14.4885006378 1.29E-02 + 3 -14.4885006372 1.29E-02 + 4 -14.4885006356 1.29E-02 + 5 -14.4885006371 1.29E-02 + 6 -14.4885006366 1.29E-02 + 7 -14.4885006346 1.29E-02 + 8 -14.4885006347 1.29E-02 + 9 -14.4885006367 1.29E-02 + 10 -14.4885006395 1.29E-02 + 11 -14.4885006498 1.29E-02 + 12 -14.5037310348 5.15E-03 + 13 -14.5065309846 4.84E-04 + 14 -14.5065501507 7.24E-05 + 15 -14.5065505425 3.88E-06 + 16 -14.5065505427 1.18E-06 + 17 -14.5065505427 1.43E-06 + 18 -14.5065505427 1.65E-07 + 19 -14.5065505427 5.42E-09 Convergence criterion met + --------------------------------------- + = 2.0000 + SCF time: CPU 0.07 s wall 3.45 s + SCF energy in the final basis set = -14.50655054 + Total energy in the final basis set = -14.50655054 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- + -4.747 -0.389 -0.237 + 1 Ag 2 Ag 1 B2u + -- Virtual -- + 0.048 0.048 0.394 0.410 0.435 0.435 + 1 B1u 1 B3u 2 B2u 3 Ag 2 B1u 2 B3u + + Beta MOs, Unrestricted + -- Occupied -- + -4.709 + 1 Ag + -- Virtual -- + 0.033 0.127 0.127 0.160 0.479 0.479 0.492 0.512 + 2 Ag 1 B1u 1 B3u 1 B2u 2 B1u 2 B3u 3 Ag 2 B2u + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -14.5065505427 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 4.380829, 7.988336, 4.380829] + Total [a.u.]: 16.749994 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.0013253714 a.u. + Total energy: -14.5078759141 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 4.384164, 7.993936, 4.384164] + Total [a.u.]: 16.762265 +-------------------------------------------------------------------------------- +Less singles guess vectors found than requested: 6 (found), 10 (requested). +Adjusting number of doubles guess vectors to 4. + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.126e-02 3.296e-01 0.0003 n n n n n n n n Guess. + 1 20 7 2.500e-04 2.444e-03 0.0000 y y y n y y y y + 2 30 10 1.921e-10 1.921e-09 0.0000 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0000 a.u. (converged) + State 1: excitation energy = 0.1405 a.u. (converged) + State 2: excitation energy = 0.3792 a.u. (converged) + State 3: excitation energy = 0.5715 a.u. (converged) + State 4: excitation energy = 1.0596 a.u. (converged) + State 5: excitation energy = 1.1992 a.u. (converged) + State 6: excitation energy = 1.5144 a.u. (converged) + State 7: excitation energy = 1.5513 a.u. (converged) + State 8: excitation energy = 4.2367 a.u. (converged) + State 9: excitation energy = 4.7650 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 2 (found), 10 (requested). +Adjusting number of doubles guess vectors to 8. + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 6.608e-03 4.865e-02 0.0634 n n n n n n n n Guess. + 1 20 10 2.273e-12 1.989e-11 0.0630 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0630 a.u. (converged) + State 1: excitation energy = 0.3882 a.u. (converged) + State 2: excitation energy = 0.7148 a.u. (converged) + State 3: excitation energy = 1.0961 a.u. (converged) + State 4: excitation energy = 1.1640 a.u. (converged) + State 5: excitation energy = 1.1719 a.u. (converged) + State 6: excitation energy = 1.5175 a.u. (converged) + State 7: excitation energy = 1.5545 a.u. (converged) + State 8: excitation energy = 5.0654 a.u. (converged) + State 9: excitation energy = 5.1056 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 0 (found), 10 (requested). +Adjusting number of doubles guess vectors to 10. + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 10 3.929e-16 2.497e-15 5.3112 y y y y y y y y Guess. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 5.3112 a.u. (converged) + State 1: excitation energy = 5.3112 a.u. (converged) + State 2: excitation energy = 5.3513 a.u. (converged) + State 3: excitation energy = 5.6636 a.u. (converged) + State 4: excitation energy = 5.6636 a.u. (converged) + State 5: excitation energy = 5.6983 a.u. (converged) + State 6: excitation energy = 5.6983 a.u. (converged) + State 7: excitation energy = 5.7038 a.u. (converged) + State 8: excitation energy = 5.7038 a.u. (converged) + State 9: excitation energy = 9.7092 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 2 (found), 10 (requested). +Adjusting number of doubles guess vectors to 8. + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 6.608e-03 4.865e-02 0.0634 n n n n n n n n Guess. + 1 20 10 3.071e-12 2.393e-11 0.0630 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0630 a.u. (converged) + State 1: excitation energy = 0.3882 a.u. (converged) + State 2: excitation energy = 0.7148 a.u. (converged) + State 3: excitation energy = 1.0961 a.u. (converged) + State 4: excitation energy = 1.1640 a.u. (converged) + State 5: excitation energy = 1.1719 a.u. (converged) + State 6: excitation energy = 1.5175 a.u. (converged) + State 7: excitation energy = 1.5545 a.u. (converged) + State 8: excitation energy = 5.0654 a.u. (converged) + State 9: excitation energy = 5.1056 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 0 (found), 10 (requested). +Adjusting number of doubles guess vectors to 10. + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 10 2.932e-16 1.296e-15 0.8010 y y y y y y y y Guess. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.8010 a.u. (converged) + State 1: excitation energy = 0.8010 a.u. (converged) + State 2: excitation energy = 1.1535 a.u. (converged) + State 3: excitation energy = 1.1535 a.u. (converged) + State 4: excitation energy = 1.1881 a.u. (converged) + State 5: excitation energy = 1.1881 a.u. (converged) + State 6: excitation energy = 1.5406 a.u. (converged) + State 7: excitation energy = 1.5406 a.u. (converged) + State 8: excitation energy = 5.1589 a.u. (converged) + State 9: excitation energy = 5.1589 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 4 (found), 10 (requested). +Adjusting number of doubles guess vectors to 6. + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.520e-02 3.405e-01 0.1958 n n n n n n n n Guess. + 1 20 8 7.330e-05 7.043e-04 0.1952 y y y y y y y y + 2 25 8 8.030e-06 7.836e-05 0.1952 y y y y y y y y + 3 26 8 5.114e-06 5.079e-05 0.1952 y y y y y y y y + 4 28 10 1.440e-11 1.376e-10 0.1952 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1952 a.u. (converged) + State 1: excitation energy = 0.5203 a.u. (converged) + State 2: excitation energy = 0.8343 a.u. (converged) + State 3: excitation energy = 1.1500 a.u. (converged) + State 4: excitation energy = 1.1870 a.u. (converged) + State 5: excitation energy = 1.2211 a.u. (converged) + State 6: excitation energy = 1.5016 a.u. (converged) + State 7: excitation energy = 1.5739 a.u. (converged) + State 8: excitation energy = 4.3676 a.u. (converged) + State 9: excitation energy = 4.6880 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 6 (found), 10 (requested). +Adjusting number of doubles guess vectors to 4. + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 1 4.741e-02 3.402e-01 -0.0842 n n n n y n n n Guess. + 1 20 1 1.164e-03 9.511e-03 -0.0894 n n n n y n n n + 2 24 7 2.842e-05 2.550e-04 -0.0894 y y y y y y y n + 3 33 9 1.040e-02 1.040e-01 -0.0894 y y y y y y y y + 4 34 9 8.758e-04 8.758e-03 -0.0894 y y y y y y y n + 5 35 10 1.835e-09 1.835e-08 -0.0894 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0894 a.u. (converged) + State 1: excitation energy = 0.2431 a.u. (converged) + State 2: excitation energy = 0.3924 a.u. (converged) + State 3: excitation energy = 0.5609 a.u. (converged) + State 4: excitation energy = 0.8010 a.u. (converged) + State 5: excitation energy = 0.8116 a.u. (converged) + State 6: excitation energy = 1.0733 a.u. (converged) + State 7: excitation energy = 1.1535 a.u. (converged) + State 8: excitation energy = 1.1630 a.u. (converged) + State 9: excitation energy = 1.1852 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 4 (found), 10 (requested). +Adjusting number of doubles guess vectors to 6. + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.520e-02 3.405e-01 0.1958 n n n n n n n n Guess. + 1 20 8 7.330e-05 7.043e-04 0.1952 y y y y y y y y + 2 25 8 8.030e-06 7.836e-05 0.1952 y y y y y y y y + 3 26 8 5.114e-06 5.079e-05 0.1952 y y y y y y y y + 4 28 10 8.852e-12 7.431e-11 0.1952 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1952 a.u. (converged) + State 1: excitation energy = 0.5203 a.u. (converged) + State 2: excitation energy = 0.8343 a.u. (converged) + State 3: excitation energy = 1.1500 a.u. (converged) + State 4: excitation energy = 1.1870 a.u. (converged) + State 5: excitation energy = 1.2211 a.u. (converged) + State 6: excitation energy = 1.5016 a.u. (converged) + State 7: excitation energy = 1.5739 a.u. (converged) + State 8: excitation energy = 4.3676 a.u. (converged) + State 9: excitation energy = 4.6880 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 1.96250e-13 + + Total energy: -14.5972553347 a.u. + Excitation energy: -2.432138 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9882, V2^2 = 0.0118 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (Ag ) B 0.9595 + 2 (Ag ) A 1 (B2u) B 0.1905 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 2.97816e-15 + + Total energy: -14.5078448185 a.u. + Excitation energy: 0.000846 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9996, V2^2 = 0.0004 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (Ag ) B -0.6950 + 1 (B2u) A 1 (B2u) B -0.6751 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 2.81903e-12 + + Total energy: -14.4448276920 a.u. + Excitation energy: 1.715629 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9870, V2^2 = 0.0130 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B3u) B -0.9695 + 1 (B2u) A 2 (B3u) B -0.2170 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 1.17369e-12 + + Total energy: -14.4448276904 a.u. + Excitation energy: 1.715629 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9870, V2^2 = 0.0130 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B1u) B -0.9695 + 1 (B2u) A 2 (B1u) B -0.2170 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 6.04769e-15 + + Total energy: -14.3673758815 a.u. + Excitation energy: 3.823200 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9969, V2^2 = 0.0031 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B2u) B 0.7027 + 2 (Ag ) A 2 (Ag ) B -0.6913 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 3.08350e-13 + + Total energy: -14.3126453395 a.u. + Excitation energy: 5.312494 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9976, V2^2 = 0.0024 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B3u) B -0.9670 + 2 (Ag ) A 2 (B3u) B -0.2502 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 1.65652e-13 + + Total energy: -14.3126453380 a.u. + Excitation energy: 5.312494 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9976, V2^2 = 0.0024 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B1u) B 0.9670 + 2 (Ag ) A 2 (B1u) B 0.2502 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 5.56664e-13 + + Total energy: -14.2647681114 a.u. + Excitation energy: 6.615300 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9905, V2^2 = 0.0095 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) B 0.9449 + 2 (Ag ) A 2 (B2u) B 0.2412 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B2u R^2 = 2.64999e-15 + + Total energy: -14.1287200674 a.u. + Excitation energy: 10.317355 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9970, V2^2 = 0.0030 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B2u) B 0.9297 + 2 (Ag ) A 3 (Ag ) B 0.2684 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 3.22241e-12 + + Total energy: -14.1196842220 a.u. + Excitation energy: 10.563233 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9883, V2^2 = 0.0117 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B -0.9688 + 1 (B2u) A 1 (B3u) B 0.2230 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 1.54745e-11 + + Total energy: -14.1196842199 a.u. + Excitation energy: 10.563233 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9883, V2^2 = 0.0117 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B -0.9688 + 1 (B2u) A 1 (B1u) B 0.2230 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) Ag R^2 = 1.04053e-12 + + Total energy: -14.1154419969 a.u. + Excitation energy: 10.678670 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9875, V2^2 = 0.0125 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 3 (Ag ) B -0.9307 + 2 (Ag ) A 2 (B2u) B -0.2924 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 5.77910e-13 + + Total energy: -13.9875751915 a.u. + Excitation energy: 14.158103 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9936, V2^2 = 0.0064 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B -0.9648 + 2 (Ag ) A 1 (B3u) B 0.2503 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 7.25363e-13 + + Total energy: -13.9875751893 a.u. + Excitation energy: 14.158103 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9936, V2^2 = 0.0064 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.9648 + 2 (Ag ) A 1 (B1u) B 0.2503 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) Ag R^2 = 1.81705e-12 + + Total energy: -13.9470074480 a.u. + Excitation energy: 15.262007 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9785, V2^2 = 0.0215 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B2u) B 0.9137 + 1 (B2u) A 3 (Ag ) B -0.2977 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B2u R^2 = 1.64555e-14 + + Total energy: -13.9363506699 a.u. + Excitation energy: 15.551993 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9847, V2^2 = 0.0153 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 3 (Ag ) B 0.9403 + 1 (B2u) A 2 (B2u) B -0.2737 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 17 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B3u R^2 = 3.15875e-12 + + Total energy: -13.7930817018 a.u. + Excitation energy: 19.450540 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0115, V2^2 = 0.9885 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.4971 + 1 (B2u) A 1 (B3u) B -0.0923 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 18 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B1u R^2 = 1.21547e-12 + + Total energy: -13.7930816999 a.u. + Excitation energy: 19.450540 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0115, V2^2 = 0.9885 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.4971 + 1 (B2u) A 1 (B1u) B 0.0923 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 19 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 5.30028e-18 + + Total energy: -13.7068570156 a.u. + Excitation energy: 21.796833 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 20 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) Ag R^2 = 2.47644e-15 + + Total energy: -13.7068570155 a.u. + Excitation energy: 21.796833 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B3u) B 0.3536 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B -0.3536 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 21 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 1.37252e-16 + + Total energy: -13.7068570154 a.u. + Excitation energy: 21.796833 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B1u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 22 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) Ag R^2 = 5.77659e-13 + + Total energy: -13.6962391053 a.u. + Excitation energy: 22.085761 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0141, V2^2 = 0.9859 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B 0.3510 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B3u) B 0.3510 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 23 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B1g R^2 = 3.41164e-14 + + Total energy: -13.6735541786 a.u. + Excitation energy: 22.703049 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0007, V2^2 = 0.9993 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.4998 + 2 (Ag ) A 1 (B3u) B -0.0259 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 24 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B3g R^2 = 2.53538e-14 + + Total energy: -13.6735541767 a.u. + Excitation energy: 22.703049 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0007, V2^2 = 0.9993 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.4998 + 2 (Ag ) A 1 (B1u) B 0.0259 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 25 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B2u R^2 = 5.05477e-15 + + Total energy: -13.4482277701 a.u. + Excitation energy: 28.834492 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0126, V2^2 = 0.9874 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B 0.4966 + 2 (Ag ) A 3 (Ag ) B 0.1043 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 26 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) Ag R^2 = 2.17689e-12 + + Total energy: -13.4346089598 a.u. + Excitation energy: 29.205079 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0056, V2^2 = 0.9944 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B 0.4970 + 1 (B2u) A 3 (Ag ) B -0.0648 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 27 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B3u R^2 = 1.59207e-12 + + Total energy: -13.4117328119 a.u. + Excitation energy: 29.827571 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0016, V2^2 = 0.9984 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B -0.4993 + 1 (B2u) A 2 (B3u) B 0.0341 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 28 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B1u R^2 = 1.57068e-12 + + Total energy: -13.4117328101 a.u. + Excitation energy: 29.827571 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0016, V2^2 = 0.9984 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.4993 + 1 (B2u) A 2 (B1u) B -0.0341 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 29 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B1g R^2 = 1.04836e-13 + + Total energy: -13.3579188412 a.u. + Excitation energy: 31.291923 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0052, V2^2 = 0.9948 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.4985 + 2 (Ag ) A 2 (B3u) B -0.0675 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 30 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B3g R^2 = 1.06562e-13 + + Total energy: -13.3579188391 a.u. + Excitation energy: 31.291923 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0052, V2^2 = 0.9948 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B -0.4985 + 2 (Ag ) A 2 (B1u) B -0.0675 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 31 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B2g R^2 = 1.04429e-15 + + Total energy: -13.3543708783 a.u. + Excitation energy: 31.388468 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B1u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 32 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) Ag R^2 = 1.83545e-08 + + Total energy: -13.3543708781 a.u. + Excitation energy: 31.388468 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B3u) B 0.3536 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B -0.3536 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 33 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B2g R^2 = 9.65523e-16 + + Total energy: -13.3543708780 a.u. + Excitation energy: 31.388468 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B3u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 34 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) Ag R^2 = 1.97974e-11 + + Total energy: -13.3449251680 a.u. + Excitation energy: 31.645499 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0105, V2^2 = 0.9895 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B 0.3417 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B3u) B 0.3417 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 35 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B3u R^2 = 5.33578e-13 + + Total energy: -13.3438310581 a.u. + Excitation energy: 31.675271 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0006, V2^2 = 0.9994 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.4460 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B -0.2257 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 36 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B1u R^2 = 1.08918e-12 + + Total energy: -13.3438310560 a.u. + Excitation energy: 31.675272 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0006, V2^2 = 0.9994 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B -0.4460 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B 0.2257 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 37 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B3u R^2 = 1.30055e-12 + + Total energy: -13.3359388225 a.u. + Excitation energy: 31.890030 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0083, V2^2 = 0.9917 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B 0.4444 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.2240 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 38 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B1u R^2 = 5.13303e-12 + + Total energy: -13.3359388206 a.u. + Excitation energy: 31.890030 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0083, V2^2 = 0.9917 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B -0.4444 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B -0.2240 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 39 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 11 (-) Ag R^2 = 7.31060e-12 + + Total energy: -13.3226763684 a.u. + Excitation energy: 32.250920 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0071, V2^2 = 0.9929 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B2u) B -0.4467 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B3u) B 0.1513 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 40 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B1g R^2 = 4.95220e-14 + + Total energy: -13.3208850649 a.u. + Excitation energy: 32.299664 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0005, V2^2 = 0.9995 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B -0.4997 + 2 (Ag ) A 2 (B3u) B -0.0230 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 41 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B3g R^2 = 3.15290e-14 + + Total energy: -13.3208850630 a.u. + Excitation energy: 32.299664 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0005, V2^2 = 0.9995 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B -0.4997 + 2 (Ag ) A 2 (B1u) B -0.0230 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 42 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B2g R^2 = 1.13648e-15 + + Total energy: -13.3197377347 a.u. + Excitation energy: 32.330884 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 43 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B2g R^2 = 1.17903e-15 + + Total energy: -13.3197377344 a.u. + Excitation energy: 32.330884 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B1u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 44 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B2u R^2 = 2.97492e-15 + + Total energy: -13.3086997804 a.u. + Excitation energy: 32.631242 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0048, V2^2 = 0.9952 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B2u) B 0.4987 + 1 (B2u) A 2 (B2u) B -0.0549 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 45 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B1g R^2 = 2.45405e-14 + + Total energy: -13.2867861604 a.u. + Excitation energy: 33.227542 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0001, V2^2 = 0.9999 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B2u) B -0.5000 + 2 (Ag ) A 2 (B3u) B -0.0102 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 46 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B3g R^2 = 1.35169e-14 + + Total energy: -13.2867861586 a.u. + Excitation energy: 33.227542 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0001, V2^2 = 0.9999 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 1 (B2u) B 0.5000 + 2 (Ag ) A 2 (B1u) B 0.0102 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 47 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B1g R^2 = 1.76929e-13 + + Total energy: -13.0063025884 a.u. + Excitation energy: 40.859888 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0020, V2^2 = 0.9980 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B -0.4995 + 2 (Ag ) A 2 (B3u) B -0.0325 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 48 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B3g R^2 = 2.49328e-14 + + Total energy: -13.0063025868 a.u. + Excitation energy: 40.859888 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0020, V2^2 = 0.9980 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.4995 + 2 (Ag ) A 2 (B1u) B -0.0325 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 49 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B2u R^2 = 5.47262e-15 + + Total energy: -12.9934660345 a.u. + Excitation energy: 41.209189 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0019, V2^2 = 0.9981 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B 0.4987 + 2 (Ag ) A 2 (Ag ) B 0.0354 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 50 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B3u R^2 = 2.75854e-12 + + Total energy: -12.9903815865 a.u. + Excitation energy: 41.293121 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0015, V2^2 = 0.9985 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B 0.4992 + 1 (B2u) A 1 (B3u) B -0.0281 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 51 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B1u R^2 = 1.77357e-12 + + Total energy: -12.9903815849 a.u. + Excitation energy: 41.293121 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0015, V2^2 = 0.9985 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B -0.4992 + 1 (B2u) A 1 (B1u) B 0.0281 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 52 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B2g R^2 = 1.29637e-15 + + Total energy: -12.9672515973 a.u. + Excitation energy: 41.922520 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B1u) B -0.5000 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B3u) B 0.0000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 53 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B2g R^2 = 1.06089e-15 + + Total energy: -12.9672515970 a.u. + Excitation energy: 41.922520 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B3u) B 0.5000 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B1u) B 0.0000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 54 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B2u R^2 = 4.06130e-15 + + Total energy: -12.9566213139 a.u. + Excitation energy: 42.211784 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0022, V2^2 = 0.9978 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B 0.4987 + 1 (B2u) A 2 (B2u) B -0.0312 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 55 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B3u R^2 = 1.75967e-12 + + Total energy: -12.9533929374 a.u. + Excitation energy: 42.299633 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0010, V2^2 = 0.9990 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B 0.4994 + 1 (B2u) A 2 (B3u) B -0.0295 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 56 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B1u R^2 = 2.22786e-12 + + Total energy: -12.9533929356 a.u. + Excitation energy: 42.299633 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0010, V2^2 = 0.9990 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B -0.4994 + 1 (B2u) A 2 (B1u) B 0.0295 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 57 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B1g R^2 = 4.74241e-14 + + Total energy: -12.9339742770 a.u. + Excitation energy: 42.828042 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0001, V2^2 = 0.9999 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B -0.5000 + 2 (Ag ) A 2 (B3u) B -0.0097 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 58 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B3g R^2 = 2.25771e-14 + + Total energy: -12.9339742752 a.u. + Excitation energy: 42.828042 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0001, V2^2 = 0.9999 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B 0.5000 + 2 (Ag ) A 2 (B1u) B 0.0097 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 59 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B2u R^2 = 2.83381e-11 + + Total energy: -10.2712100851 a.u. + Excitation energy: 115.285540 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9771, V2^2 = 0.0229 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) B -0.9303 + 1 (Ag ) A 3 (Ag ) B -0.3341 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 60 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B1g R^2 = 4.80906e-11 + + Total energy: -10.1402484901 a.u. + Excitation energy: 118.849187 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9769, V2^2 = 0.0231 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B3u) B -0.8161 + 1 (Ag ) A 2 (B3u) B -0.5575 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 61 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B3g R^2 = 4.23845e-11 + + Total energy: -10.1402484892 a.u. + Excitation energy: 118.849187 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9769, V2^2 = 0.0231 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B1u) B 0.8161 + 1 (Ag ) A 2 (B1u) B 0.5575 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 62 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B1g R^2 = 7.43126e-11 + + Total energy: -9.8198277506 a.u. + Excitation energy: 127.568278 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9498, V2^2 = 0.0502 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (B3u) B 0.8151 + 1 (Ag ) A 1 (B3u) B -0.5342 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 63 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B3g R^2 = 1.37632e-10 + + Total energy: -9.8198277478 a.u. + Excitation energy: 127.568278 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9498, V2^2 = 0.0502 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (B1u) B -0.8151 + 1 (Ag ) A 1 (B1u) B 0.5342 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 64 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B2u R^2 = 1.92062e-09 + + Total energy: -9.7429128373 a.u. + Excitation energy: 129.661240 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9401, V2^2 = 0.0599 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 3 (Ag ) B -0.9191 + 1 (Ag ) A 2 (Ag ) B 0.3088 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 65 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B3u R^2 = 1.98917e-11 + + Total energy: -9.4424310273 a.u. + Excitation energy: 137.837765 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.5000 + 1 (B2u) A 2 (B3u) B -0.0014 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 66 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B1u R^2 = 2.39323e-11 + + Total energy: -9.4424310254 a.u. + Excitation energy: 137.837765 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B 0.5000 + 1 (B2u) A 2 (B1u) B -0.0014 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 67 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B3u R^2 = 8.79043e-12 + + Total energy: -9.4022705035 a.u. + Excitation energy: 138.930589 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B 0.5000 + 1 (B2u) A 2 (B3u) B -0.0016 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 68 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B1u R^2 = 9.47656e-12 + + Total energy: -9.4022705014 a.u. + Excitation energy: 138.930589 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.5000 + 1 (B2u) A 2 (B1u) B -0.0016 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 69 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B2g R^2 = 1.03064e-15 + + Total energy: -9.3490023018 a.u. + Excitation energy: 140.380090 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 70 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B2g R^2 = 8.06973e-17 + + Total energy: -9.3490023016 a.u. + Excitation energy: 140.380090 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B1u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 71 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 7.14175e-16 + + Total energy: -9.1967230732 a.u. + Excitation energy: 144.523819 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) A 1 (B1u) A 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 72 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 8.06973e-17 + + Total energy: -9.1967230730 a.u. + Excitation energy: 144.523819 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) A 1 (B3u) A 1 (B1u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 73 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Au R^2 = 9.51666e-16 + + Total energy: -9.1565591816 a.u. + Excitation energy: 145.616734 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (Ag ) B 1 (B1u) B 1 (B3u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 74 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) Au R^2 = 8.06973e-17 + + Total energy: -8.8442369359 a.u. + Excitation energy: 154.115455 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) A 1 (B3u) A 2 (B1u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 75 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) Au R^2 = 9.51040e-16 + + Total energy: -8.8442369356 a.u. + Excitation energy: 154.115455 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) A 1 (B1u) A 2 (B3u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 76 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) Au R^2 = 3.40024e-16 + + Total energy: -8.8096037922 a.u. + Excitation energy: 155.057870 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) A 2 (B1u) A 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 77 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) Au R^2 = 6.33200e-16 + + Total energy: -8.8096037919 a.u. + Excitation energy: 155.057870 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) A 2 (B3u) A 1 (B1u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 78 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) Au R^2 = 2.49722e-15 + + Total energy: -8.8040730445 a.u. + Excitation energy: 155.208370 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (Ag ) B 2 (B1u) B 1 (B3u) B -0.5000 + 2 (Ag ) A 1 (Ag ) B 1 (B1u) B 2 (B3u) B -0.0000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 79 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) Au R^2 = 2.49723e-15 + + Total energy: -8.8040730439 a.u. + Excitation energy: 155.208370 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (Ag ) B 1 (B1u) B 2 (B3u) B -0.5000 + 2 (Ag ) A 1 (Ag ) B 2 (B1u) B 1 (B3u) B 0.0000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 80 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) Au R^2 = 3.41771e-16 + + Total energy: -4.7987044678 a.u. + Excitation energy: 264.199992 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (Ag ) B 1 (B1u) B 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 6.42 s wall 6.79 s +================================================================================ + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- + -4.7471 -0.3893 -0.2370 + -- Virtual -- + 0.0480 0.0480 0.3937 0.4099 0.4351 0.4351 + + Beta MOs + -- Occupied -- + -4.7086 + -- Virtual -- + 0.0333 0.1267 0.1267 0.1596 0.4792 0.4792 0.4919 0.5124 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 Be 0.000000 2.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -5.8924 XY 0.0000 YY -10.7446 + XZ 0.0000 YZ 0.0000 ZZ -5.8924 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -11.4774 XXXY 0.0000 XXYY -6.8979 + XYYY 0.0000 YYYY -29.9098 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -3.8258 XYZZ 0.0000 YYZZ -6.8979 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -11.4774 + ----------------------------------------------------------------- + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.000 kcal/mol + Vibrational Enthalpy: 0.000 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 32.544 cal/mol.K + Rotational Entropy: 0.000 cal/mol.K + Vibrational Entropy: 0.000 cal/mol.K + + Total Enthalpy: 1.481 kcal/mol + Total Entropy: 32.544 cal/mol.K + + ----------------------------------------------------------------- + +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\HF\6-31G\e1(3)\emonino\TueNov311:21:542020TueNov311:21:542020\0\\#,HF,6-31G,\\0,3\Be\\HF=-14.5065505\\@ + + Total job time: 14.36s(wall), 10.10s(cpu) + Tue Nov 3 11:21:54 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +remove work dirs /mnt/beegfs/tmpdir/qchem39554.0 -- /mnt/beegfs/tmpdir/qchem39554.-1 +rm -rf /mnt/beegfs/tmpdir/qchem39554 diff --git a/output/Be/be_adc2_x.inp b/output/Be/be_adc2_x.inp new file mode 100644 index 0000000..e28464b --- /dev/null +++ b/output/Be/be_adc2_x.inp @@ -0,0 +1,21 @@ +$comment +SF-ADC(2)-x +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-x +BASIS = 6-31G +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = 10 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/output/Be/be_adc2_x.out b/output/Be/be_adc2_x.out new file mode 100644 index 0000000..98fd4c0 --- /dev/null +++ b/output/Be/be_adc2_x.out @@ -0,0 +1,2378 @@ +You are running Q-Chem version: 5.2.1 +QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! +unset QCLOCALSCR ... + +# +# job setting +# +local host: lcpq-curie.ups-tlse.fr +current dir: /mnt/beegfs/emonino/Be +input file: be_adc2_x.inp +output file: +nprocs : 0 +nthreads : 1 +# +# qchem installation setting +# +QC: /share/apps/common/q-chem/5.2.1 +QCAUX: /share/apps/common/q-chem/5.2.1/qcaux +QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +PARALLEL: -DSERIAL +QCMPI: seq +# +# qchem directory setting +# +qcrun: qchem40154 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem40154 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem40154 +workdir0: /mnt/beegfs/tmpdir/qchem40154 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /share/apps/common/q-chem/5.2.1/bin/mpi/machines + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE + +Running Job 1 of 1 be_adc2_x.inp +qchem be_adc2_x.inp_40154.0 /mnt/beegfs/tmpdir/qchem40154/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_adc2_x.inp_40154.0 /mnt/beegfs/tmpdir/qchem40154/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 3 11:23:43 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem40154// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 6 +NElect 4 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC(2)-x +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-x +BASIS = 6-31G +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = 10 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 Be 0.0000000000 0.0000000000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 0.00000000 hartrees + There are 3 alpha and 1 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31G + There are 3 shells and 9 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + A cutoff of 1.0D-11 yielded 6 shell pairs + There are 57 function pairs + Smallest overlap matrix eigenvalue = 1.29E-01 + + Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 4.000000 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -14.5667639970 7.25E-09 + 2 -14.4885006378 1.29E-02 + 3 -14.4885006372 1.29E-02 + 4 -14.4885006356 1.29E-02 + 5 -14.4885006371 1.29E-02 + 6 -14.4885006366 1.29E-02 + 7 -14.4885006346 1.29E-02 + 8 -14.4885006347 1.29E-02 + 9 -14.4885006367 1.29E-02 + 10 -14.4885006395 1.29E-02 + 11 -14.4885006498 1.29E-02 + 12 -14.5037310348 5.15E-03 + 13 -14.5065309846 4.84E-04 + 14 -14.5065501507 7.24E-05 + 15 -14.5065505425 3.88E-06 + 16 -14.5065505427 1.18E-06 + 17 -14.5065505427 1.43E-06 + 18 -14.5065505427 1.65E-07 + 19 -14.5065505427 5.42E-09 Convergence criterion met + --------------------------------------- + = 2.0000 + SCF time: CPU 0.07 s wall 1.71 s + SCF energy in the final basis set = -14.50655054 + Total energy in the final basis set = -14.50655054 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- + -4.747 -0.389 -0.237 + 1 Ag 2 Ag 1 B2u + -- Virtual -- + 0.048 0.048 0.394 0.410 0.435 0.435 + 1 B1u 1 B3u 2 B2u 3 Ag 2 B1u 2 B3u + + Beta MOs, Unrestricted + -- Occupied -- + -4.709 + 1 Ag + -- Virtual -- + 0.033 0.127 0.127 0.160 0.479 0.479 0.492 0.512 + 2 Ag 1 B1u 1 B3u 1 B2u 2 B1u 2 B3u 3 Ag 2 B2u + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -14.5065505427 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 4.380829, 7.988336, 4.380829] + Total [a.u.]: 16.749994 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.0013253714 a.u. + Total energy: -14.5078759141 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 4.384164, 7.993936, 4.384164] + Total [a.u.]: 16.762265 +-------------------------------------------------------------------------------- +Less singles guess vectors found than requested: 6 (found), 10 (requested). +Adjusting number of doubles guess vectors to 4. + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.154e-02 3.296e-01 -0.0002 n n n n n n n n Guess. + 1 20 0 3.480e-02 3.427e-01 -0.0005 n n n n n n n n + 2 30 0 4.038e-03 4.011e-02 -0.0005 n n n n n n n n + 3 33 10 2.998e-10 2.986e-09 -0.0005 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0005 a.u. (converged) + State 1: excitation energy = 0.1361 a.u. (converged) + State 2: excitation energy = 0.3688 a.u. (converged) + State 3: excitation energy = 0.3733 a.u. (converged) + State 4: excitation energy = 0.5413 a.u. (converged) + State 5: excitation energy = 0.6351 a.u. (converged) + State 6: excitation energy = 0.8474 a.u. (converged) + State 7: excitation energy = 0.9517 a.u. (converged) + State 8: excitation energy = 4.1841 a.u. (converged) + State 9: excitation energy = 4.2418 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 2 (found), 10 (requested). +Adjusting number of doubles guess vectors to 8. + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.129e-02 2.921e-01 -0.0007 n n n n n n n n Guess. + 1 20 0 1.427e-02 1.285e-01 -0.0008 n n n n n n n n + 2 30 0 1.990e-03 1.843e-02 -0.0008 n n n n n n n n + 3 32 10 1.125e-15 8.531e-15 -0.0008 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0008 a.u. (converged) + State 1: excitation energy = 0.1359 a.u. (converged) + State 2: excitation energy = 0.3687 a.u. (converged) + State 3: excitation energy = 0.3733 a.u. (converged) + State 4: excitation energy = 0.5410 a.u. (converged) + State 5: excitation energy = 0.6349 a.u. (converged) + State 6: excitation energy = 0.8474 a.u. (converged) + State 7: excitation energy = 0.9518 a.u. (converged) + State 8: excitation energy = 4.2005 a.u. (converged) + State 9: excitation energy = 4.2376 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 0 (found), 10 (requested). +Adjusting number of doubles guess vectors to 10. + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 6.306e-02 4.060e-01 4.5417 n n n n n n n n Guess. + 1 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 2 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 3 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 4 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 5 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 6 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 7 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 8 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 9 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 10 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 11 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 12 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 13 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 14 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 15 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 16 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 17 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 18 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 19 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 20 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 21 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 22 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 23 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 24 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 25 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 26 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 27 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 28 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 29 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 30 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 31 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 32 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 33 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 34 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 35 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 36 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 37 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 38 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 39 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 40 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 41 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 42 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 43 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 44 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 45 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 46 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 47 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 48 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 49 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 50 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 51 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 52 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 53 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 54 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 55 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y + 56 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y + 57 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y + 58 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y + 59 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0000 a.u. (converged) + State 1: excitation energy = -0.0000 a.u. (converged) + State 2: excitation energy = -0.0000 a.u. (converged) + State 3: excitation energy = 0.0000 a.u. (converged) + State 4: excitation energy = 0.0000 a.u. (converged) + State 5: excitation energy = 0.0000 a.u. (converged) + State 6: excitation energy = 0.0000 a.u. (converged) + State 7: excitation energy = 0.0000 a.u. (converged) + State 8: excitation energy = 0.0000 a.u. (converged) + State 9: excitation energy = 4.5372 a.u. (not converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 2 (found), 10 (requested). +Adjusting number of doubles guess vectors to 8. + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.129e-02 2.921e-01 -0.0007 n n n n n n n n Guess. + 1 20 0 1.427e-02 1.285e-01 -0.0008 n n n n n n n n + 2 30 0 1.990e-03 1.843e-02 -0.0008 n n n n n n n n + 3 32 10 1.153e-15 4.674e-15 -0.0008 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0008 a.u. (converged) + State 1: excitation energy = 0.1359 a.u. (converged) + State 2: excitation energy = 0.3687 a.u. (converged) + State 3: excitation energy = 0.3733 a.u. (converged) + State 4: excitation energy = 0.5410 a.u. (converged) + State 5: excitation energy = 0.6349 a.u. (converged) + State 6: excitation energy = 0.8474 a.u. (converged) + State 7: excitation energy = 0.9518 a.u. (converged) + State 8: excitation energy = 4.2005 a.u. (converged) + State 9: excitation energy = 4.2376 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 0 (found), 10 (requested). +Adjusting number of doubles guess vectors to 10. + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 3.947e-02 2.747e-01 0.1759 n n n n n n n n Guess. + 1 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 2 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 3 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 4 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 5 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 6 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 7 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 8 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 9 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 10 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 11 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 12 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 13 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 14 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 15 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 16 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 17 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 18 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 19 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 20 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 21 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 22 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 23 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 24 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 25 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 26 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 27 31 10 9.292e-16 5.462e-15 -0.0000 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0000 a.u. (converged) + State 1: excitation energy = -0.0000 a.u. (converged) + State 2: excitation energy = -0.0000 a.u. (converged) + State 3: excitation energy = -0.0000 a.u. (converged) + State 4: excitation energy = 0.0000 a.u. (converged) + State 5: excitation energy = 0.0000 a.u. (converged) + State 6: excitation energy = 0.0000 a.u. (converged) + State 7: excitation energy = 0.0000 a.u. (converged) + State 8: excitation energy = 0.0000 a.u. (converged) + State 9: excitation energy = 0.0000 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 4 (found), 10 (requested). +Adjusting number of doubles guess vectors to 6. + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.575e-02 3.405e-01 0.1764 n n n n n n n n Guess. + 1 20 0 2.400e-02 1.987e-01 0.1759 n n n n n n n n + 2 30 0 1.592e-02 1.558e-01 0.1759 n n n n n n n n + 3 34 10 1.149e-15 8.155e-15 0.1759 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1759 a.u. (converged) + State 1: excitation energy = 0.2110 a.u. (converged) + State 2: excitation energy = 0.4678 a.u. (converged) + State 3: excitation energy = 0.4804 a.u. (converged) + State 4: excitation energy = 0.5515 a.u. (converged) + State 5: excitation energy = 0.5951 a.u. (converged) + State 6: excitation energy = 0.8523 a.u. (converged) + State 7: excitation energy = 0.8849 a.u. (converged) + State 8: excitation energy = 4.2403 a.u. (converged) + State 9: excitation energy = 4.3283 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 6 (found), 10 (requested). +Adjusting number of doubles guess vectors to 4. + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 5.328e-02 3.402e-01 -0.0944 n n n n n n n n Guess. + 1 20 0 1.797e-02 1.254e-01 -0.1058 n n n n n n n n + 2 30 0 3.616e-02 3.616e-01 -0.1058 n n n n n n n n + 3 40 0 9.666e-04 7.464e-03 -0.1058 n n n n n n n n + 4 46 10 9.027e-14 6.871e-13 -0.1058 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.1058 a.u. (converged) + State 1: excitation energy = 0.2107 a.u. (converged) + State 2: excitation energy = 0.2111 a.u. (converged) + State 3: excitation energy = 0.2965 a.u. (converged) + State 4: excitation energy = 0.3493 a.u. (converged) + State 5: excitation energy = 0.4014 a.u. (converged) + State 6: excitation energy = 0.4803 a.u. (converged) + State 7: excitation energy = 0.4804 a.u. (converged) + State 8: excitation energy = 0.5251 a.u. (converged) + State 9: excitation energy = 0.5950 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 4 (found), 10 (requested). +Adjusting number of doubles guess vectors to 6. + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.575e-02 3.405e-01 0.1764 n n n n n n n n Guess. + 1 20 0 2.400e-02 1.987e-01 0.1759 n n n n n n n n + 2 30 0 1.592e-02 1.558e-01 0.1759 n n n n n n n n + 3 34 10 1.258e-15 9.042e-15 0.1759 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1759 a.u. (converged) + State 1: excitation energy = 0.2110 a.u. (converged) + State 2: excitation energy = 0.4678 a.u. (converged) + State 3: excitation energy = 0.4804 a.u. (converged) + State 4: excitation energy = 0.5515 a.u. (converged) + State 5: excitation energy = 0.5951 a.u. (converged) + State 6: excitation energy = 0.8523 a.u. (converged) + State 7: excitation energy = 0.8849 a.u. (converged) + State 8: excitation energy = 4.2403 a.u. (converged) + State 9: excitation energy = 4.3283 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 4.19865e-14 + + Total energy: -14.6136662486 a.u. + Excitation energy: -2.878701 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9323, V2^2 = 0.0677 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (Ag ) B 0.9352 + 2 (Ag ) A 1 (B2u) B 0.1650 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 2.14130e-15 + + Total energy: -14.5087072374 a.u. + Excitation energy: -0.022621 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4972, V2^2 = 0.5028 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B3u) B 0.6784 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.3424 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 2.63736e-15 + + Total energy: -14.5087072360 a.u. + Excitation energy: -0.022621 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4972, V2^2 = 0.5028 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B1u) B 0.6784 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B 0.3424 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 1.89317e-14 + + Total energy: -14.5083529568 a.u. + Excitation energy: -0.012981 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9987, V2^2 = 0.0013 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (Ag ) B -0.6949 + 1 (B2u) A 1 (B2u) B -0.6746 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 3.75310e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 6 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 2.29243e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 7 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 4.03959e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 8 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 3.13237e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 9 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B2g R^2 = 2.04545e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 10 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Au R^2 = 4.50877e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 11 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B2g R^2 = 3.04820e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 12 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B2g R^2 = 2.68251e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 13 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B2g R^2 = 2.07063e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 14 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) Au R^2 = 3.36553e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 15 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B2g R^2 = 5.46198e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 16 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) Au R^2 = 2.28655e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 17 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B2g R^2 = 1.93695e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 18 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B2g R^2 = 2.22708e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 19 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B2g R^2 = 2.78638e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 20 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) Au R^2 = 2.26365e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 21 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) Au R^2 = 4.09780e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 22 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) Au R^2 = 4.97970e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 23 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) Au R^2 = 4.70332e-15 + + Total energy: -14.5078759141 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 24 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 2.66535e-15 + + Total energy: -14.3720077662 a.u. + Excitation energy: 3.697160 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4988, V2^2 = 0.5012 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B3u) B 0.7001 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.3447 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 25 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 1.89001e-15 + + Total energy: -14.3720077644 a.u. + Excitation energy: 3.697160 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4988, V2^2 = 0.5012 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B1u) B 0.7001 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.3447 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 26 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 1.11900e-13 + + Total energy: -14.3718130938 a.u. + Excitation energy: 3.702458 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9828, V2^2 = 0.0172 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B2u) B 0.6962 + 2 (Ag ) A 2 (Ag ) B -0.6854 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 27 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 3.63594e-15 + + Total energy: -14.3320058965 a.u. + Excitation energy: 4.785667 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4899, V2^2 = 0.5101 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B3u) B 0.6753 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.3349 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 28 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 2.77696e-15 + + Total energy: -14.3320058950 a.u. + Excitation energy: 4.785667 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4899, V2^2 = 0.5101 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B1u) B -0.6753 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.3349 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 29 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 9.18188e-14 + + Total energy: -14.2971872130 a.u. + Excitation energy: 5.733131 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B3u) B -0.3364 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B 0.3364 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 30 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 3.18620e-15 + + Total energy: -14.2969000874 a.u. + Excitation energy: 5.740944 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5040, V2^2 = 0.4960 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B3u) B -0.6882 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.3313 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 31 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 2.42629e-15 + + Total energy: -14.2969000859 a.u. + Excitation energy: 5.740944 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5040, V2^2 = 0.4960 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B1u) B 0.6882 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.3313 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 32 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) Ag R^2 = 1.55717e-13 + + Total energy: -14.2968077552 a.u. + Excitation energy: 5.743457 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.6592, V2^2 = 0.3408 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) B 0.7817 + 2 (Ag ) A 2 (B2u) B 0.2192 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 33 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) Ag R^2 = 2.84807e-13 + + Total energy: -14.2113870183 a.u. + Excitation energy: 8.067873 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3873, V2^2 = 0.6127 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) B 0.5310 + 1 (B2u) A 2 (Ag ) B -0.2997 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 34 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) Ag R^2 = 5.20980e-14 + + Total energy: -14.1586104369 a.u. + Excitation energy: 9.503997 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4461, V2^2 = 0.5539 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 3 (Ag ) B -0.6386 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B -0.3225 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 35 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B3u R^2 = 1.98618e-15 + + Total energy: -14.1391977536 a.u. + Excitation energy: 10.032243 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3434, V2^2 = 0.6566 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B 0.5814 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B -0.3392 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 36 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B1u R^2 = 4.21221e-15 + + Total energy: -14.1391977518 a.u. + Excitation energy: 10.032243 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3434, V2^2 = 0.6566 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B 0.5814 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B -0.3392 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 37 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B2u R^2 = 1.86749e-13 + + Total energy: -14.1391136395 a.u. + Excitation energy: 10.034532 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4424, V2^2 = 0.5576 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B2u) B -0.5737 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B 0.3344 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 38 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B2u R^2 = 6.86666e-13 + + Total energy: -14.1346139148 a.u. + Excitation energy: 10.156976 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5636, V2^2 = 0.4364 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B2u) B -0.7173 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B -0.3236 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 39 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B3u R^2 = 1.78211e-15 + + Total energy: -14.1345909990 a.u. + Excitation energy: 10.157599 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5544, V2^2 = 0.4456 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B 0.7180 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B 0.3201 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 40 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B1u R^2 = 4.45830e-15 + + Total energy: -14.1345909968 a.u. + Excitation energy: 10.157599 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5544, V2^2 = 0.4456 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B 0.7180 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.3201 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 41 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) Ag R^2 = 4.24128e-13 + + Total energy: -14.1064365196 a.u. + Excitation energy: 10.923721 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4373, V2^2 = 0.5627 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 3 (Ag ) B -0.6251 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B 0.3069 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 42 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B1g R^2 = 2.79660e-15 + + Total energy: -14.0400260849 a.u. + Excitation energy: 12.730841 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2429, V2^2 = 0.7571 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B 0.4741 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B -0.2513 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 43 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B3g R^2 = 1.78320e-15 + + Total energy: -14.0400260831 a.u. + Excitation energy: 12.730841 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2429, V2^2 = 0.7571 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.4741 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B 0.2513 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 44 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) Ag R^2 = 3.88475e-14 + + Total energy: -14.0275891847 a.u. + Excitation energy: 13.069267 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B3u) B -0.2488 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B 0.2488 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 45 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B1g R^2 = 3.43268e-15 + + Total energy: -14.0274765254 a.u. + Excitation energy: 13.072332 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2548, V2^2 = 0.7452 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B 0.4856 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B 0.2450 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 46 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B3g R^2 = 2.48596e-15 + + Total energy: -14.0274765235 a.u. + Excitation energy: 13.072332 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2548, V2^2 = 0.7452 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.4856 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B -0.2450 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 47 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) Ag R^2 = 6.34428e-14 + + Total energy: -14.0274429236 a.u. + Excitation energy: 13.073247 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3319, V2^2 = 0.6681 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B2u) B 0.5499 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B2u) B -0.2758 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 48 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) Ag R^2 = 1.97869e-13 + + Total energy: -13.9827767937 a.u. + Excitation energy: 14.288674 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2156, V2^2 = 0.7844 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B2u) B 0.3597 + 1 (B2u) A 3 (Ag ) B -0.2668 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 49 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B3u R^2 = 2.49590e-15 + + Total energy: -13.9669001022 a.u. + Excitation energy: 14.720700 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0006, V2^2 = 0.9994 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B -0.3414 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.3371 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 50 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B1u R^2 = 2.97268e-15 + + Total energy: -13.9669001008 a.u. + Excitation energy: 14.720701 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0006, V2^2 = 0.9994 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B -0.3414 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B 0.3371 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 51 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B2u R^2 = 8.81936e-13 + + Total energy: -13.9665859848 a.u. + Excitation energy: 14.729248 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4987, V2^2 = 0.5013 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 3 (Ag ) B 0.6940 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B2u) B -0.3351 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 52 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B1g R^2 = 2.69528e-15 + + Total energy: -13.9563932961 a.u. + Excitation energy: 15.006605 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2497, V2^2 = 0.7503 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B -0.4832 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.2419 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 53 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B3g R^2 = 2.16655e-15 + + Total energy: -13.9563932942 a.u. + Excitation energy: 15.006605 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2497, V2^2 = 0.7503 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B 0.4832 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B 0.2419 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 54 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 11 (-) Ag R^2 = 6.87060e-13 + + Total energy: -13.9129256835 a.u. + Excitation energy: 16.189419 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B3u) B -0.2327 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 1 (B1u) B 0.2327 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 55 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B1g R^2 = 1.97783e-15 + + Total energy: -13.9128133628 a.u. + Excitation energy: 16.192476 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2516, V2^2 = 0.7484 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B 0.4887 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B 0.2463 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 56 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B3g R^2 = 2.68674e-15 + + Total energy: -13.9128133609 a.u. + Excitation energy: 16.192476 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2516, V2^2 = 0.7484 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.4887 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B -0.2463 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 57 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B3u R^2 = 2.35122e-15 + + Total energy: -13.8729666115 a.u. + Excitation energy: 17.276761 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0997, V2^2 = 0.9003 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B -0.3128 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.3079 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 58 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B1u R^2 = 2.99155e-15 + + Total energy: -13.8729666099 a.u. + Excitation energy: 17.276761 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0997, V2^2 = 0.9003 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B -0.3128 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B 0.3079 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 59 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B2u R^2 = 1.49955e-12 + + Total energy: -13.8727564894 a.u. + Excitation energy: 17.282478 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5028, V2^2 = 0.4972 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 3 (Ag ) B -0.6308 + 1 (B2u) A 2 (B2u) B 0.3114 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 60 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B2u R^2 = 5.13573e-13 + + Total energy: -13.6604801108 a.u. + Excitation energy: 23.058813 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0017, V2^2 = 0.9983 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B 0.3467 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B -0.3344 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 61 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B3u R^2 = 2.27369e-15 + + Total energy: -13.6604787450 a.u. + Excitation energy: 23.058850 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0007, V2^2 = 0.9993 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B 0.3402 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B -0.3373 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 62 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B1u R^2 = 2.97306e-15 + + Total energy: -13.6604787427 a.u. + Excitation energy: 23.058850 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0007, V2^2 = 0.9993 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B 0.3402 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B -0.3373 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 63 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B1g R^2 = 2.86990e-15 + + Total energy: -13.6555594320 a.u. + Excitation energy: 23.192711 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0021, V2^2 = 0.9979 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B 0.3413 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B -0.3355 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 64 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B3g R^2 = 2.67373e-15 + + Total energy: -13.6555594298 a.u. + Excitation energy: 23.192711 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0021, V2^2 = 0.9979 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.3413 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B 0.3355 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 65 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B1g R^2 = 2.13915e-15 + + Total energy: -13.6229347523 a.u. + Excitation energy: 24.080474 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0048, V2^2 = 0.9952 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B 0.3424 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B 0.3395 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 66 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B3g R^2 = 2.61851e-15 + + Total energy: -13.6229347502 a.u. + Excitation energy: 24.080474 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0048, V2^2 = 0.9952 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.3424 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B -0.3395 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 67 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B2u R^2 = 1.57294e-12 + + Total energy: -13.5561395739 a.u. + Excitation energy: 25.898063 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0090, V2^2 = 0.9910 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B -0.3486 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B -0.3369 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 68 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B3u R^2 = 1.88760e-15 + + Total energy: -13.5560722722 a.u. + Excitation energy: 25.899894 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0050, V2^2 = 0.9950 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B -0.3446 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B -0.3394 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 69 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B1u R^2 = 3.92787e-15 + + Total energy: -13.5560722700 a.u. + Excitation energy: 25.899894 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0050, V2^2 = 0.9950 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B -0.3446 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B -0.3394 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 70 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B2u R^2 = 2.71151e-10 + + Total energy: -10.3237991962 a.u. + Excitation energy: 113.854518 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.7661, V2^2 = 0.2339 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) B -0.8257 + 1 (Ag ) A 3 (Ag ) B -0.2903 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 71 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B3u R^2 = 8.53105e-15 + + Total energy: -10.3073925195 a.u. + Excitation energy: 114.300966 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.2853 + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B 0.2606 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 72 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B1u R^2 = 4.56458e-15 + + Total energy: -10.3073925187 a.u. + Excitation energy: 114.300966 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.2853 + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.2606 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 73 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B3u R^2 = 3.80730e-15 + + Total energy: -10.2702817687 a.u. + Excitation energy: 115.310801 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0001, V2^2 = 0.9999 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.2939 + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B 0.2805 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 74 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B1u R^2 = 4.67407e-15 + + Total energy: -10.2702817678 a.u. + Excitation energy: 115.310801 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0001, V2^2 = 0.9999 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B 0.2939 + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.2805 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 75 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B1g R^2 = 3.10016e-15 + + Total energy: -10.2675418266 a.u. + Excitation energy: 115.385359 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3353, V2^2 = 0.6647 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B3u) B 0.4734 + 1 (Ag ) A 2 (B3u) B 0.3334 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 76 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B3g R^2 = 4.07772e-15 + + Total energy: -10.2675418258 a.u. + Excitation energy: 115.385359 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3353, V2^2 = 0.6647 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B1u) B -0.4734 + 1 (Ag ) A 2 (B1u) B -0.3334 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 77 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B2u R^2 = 2.98579e-09 + + Total energy: -10.2660574727 a.u. + Excitation energy: 115.425750 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0859, V2^2 = 0.9141 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B2u) B -0.3692 + 1 (Ag ) A 2 (Ag ) B -0.2749 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 78 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B1g R^2 = 9.04218e-15 + + Total energy: -10.1795656667 a.u. + Excitation energy: 117.779312 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0131, V2^2 = 0.9869 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B -0.2696 + 1 (B2u) A 1 (Ag ) B 1 (B2u) B 1 (B3u) B -0.1904 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 79 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B3g R^2 = 8.15513e-15 + + Total energy: -10.1795656658 a.u. + Excitation energy: 117.779312 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0131, V2^2 = 0.9869 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.2696 + 1 (B2u) A 1 (Ag ) B 1 (B1u) B 1 (B2u) B -0.1904 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 80 (B2g) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) Au R^2 = 1.05528e-01 + + Total energy: -9.9707046153 a.u. + Excitation energy: 123.462710 eV + + + + V1^2 = 0.0000, V2^2 = 1.0009 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) A 1 (B3u) A 1 (B1u) B -0.2491 + 1 (Ag ) A 2 (Ag ) A 1 (B1u) A 1 (B3u) B 0.2487 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 24.13 s wall 24.37 s +================================================================================ + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- + -4.7471 -0.3893 -0.2370 + -- Virtual -- + 0.0480 0.0480 0.3937 0.4099 0.4351 0.4351 + + Beta MOs + -- Occupied -- + -4.7086 + -- Virtual -- + 0.0333 0.1267 0.1267 0.1596 0.4792 0.4792 0.4919 0.5124 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 Be 0.000000 2.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -5.8924 XY 0.0000 YY -10.7446 + XZ 0.0000 YZ 0.0000 ZZ -5.8924 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -11.4774 XXXY 0.0000 XXYY -6.8979 + XYYY 0.0000 YYYY -29.9098 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -3.8258 XYZZ 0.0000 YYZZ -6.8979 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -11.4774 + ----------------------------------------------------------------- + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.000 kcal/mol + Vibrational Enthalpy: 0.000 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 32.544 cal/mol.K + Rotational Entropy: 0.000 cal/mol.K + Vibrational Entropy: 0.000 cal/mol.K + + Total Enthalpy: 1.481 kcal/mol + Total Entropy: 32.544 cal/mol.K + + ----------------------------------------------------------------- + +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\HF\6-31G\e1(3)\emonino\TueNov311:24:142020TueNov311:24:142020\0\\#,HF,6-31G,\\0,3\Be\\HF=-14.5065505\\@ + + Total job time: 31.54s(wall), 27.71s(cpu) + Tue Nov 3 11:24:14 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +remove work dirs /mnt/beegfs/tmpdir/qchem40154.0 -- /mnt/beegfs/tmpdir/qchem40154.-1 +rm -rf /mnt/beegfs/tmpdir/qchem40154 diff --git a/output/Be/be_adc3.inp b/output/Be/be_adc3.inp new file mode 100644 index 0000000..927b577 --- /dev/null +++ b/output/Be/be_adc3.inp @@ -0,0 +1,21 @@ +$comment +SF-ADC(3) +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(3) +BASIS = 6-31G +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = 10 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/output/Be/be_adc3.out b/output/Be/be_adc3.out new file mode 100644 index 0000000..9d94783 --- /dev/null +++ b/output/Be/be_adc3.out @@ -0,0 +1,2385 @@ +You are running Q-Chem version: 5.2.1 +QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! +unset QCLOCALSCR ... + +# +# job setting +# +local host: lcpq-curie.ups-tlse.fr +current dir: /mnt/beegfs/emonino/Be +input file: be_adc3.inp +output file: +nprocs : 0 +nthreads : 1 +# +# qchem installation setting +# +QC: /share/apps/common/q-chem/5.2.1 +QCAUX: /share/apps/common/q-chem/5.2.1/qcaux +QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +PARALLEL: -DSERIAL +QCMPI: seq +# +# qchem directory setting +# +qcrun: qchem47917 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem47917 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem47917 +workdir0: /mnt/beegfs/tmpdir/qchem47917 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /share/apps/common/q-chem/5.2.1/bin/mpi/machines + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE + +Running Job 1 of 1 be_adc3.inp +qchem be_adc3.inp_47917.0 /mnt/beegfs/tmpdir/qchem47917/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_adc3.inp_47917.0 /mnt/beegfs/tmpdir/qchem47917/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 3 11:51:56 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem47917// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 6 +NElect 4 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC(3) +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(3) +BASIS = 6-31G +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = 10 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 Be 0.0000000000 0.0000000000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 0.00000000 hartrees + There are 3 alpha and 1 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31G + There are 3 shells and 9 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + A cutoff of 1.0D-11 yielded 6 shell pairs + There are 57 function pairs + Smallest overlap matrix eigenvalue = 1.29E-01 + + Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 4.000000 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -14.5667639970 7.25E-09 + 2 -14.4885006378 1.29E-02 + 3 -14.4885006372 1.29E-02 + 4 -14.4885006356 1.29E-02 + 5 -14.4885006371 1.29E-02 + 6 -14.4885006366 1.29E-02 + 7 -14.4885006346 1.29E-02 + 8 -14.4885006347 1.29E-02 + 9 -14.4885006367 1.29E-02 + 10 -14.4885006395 1.29E-02 + 11 -14.4885006498 1.29E-02 + 12 -14.5037310348 5.15E-03 + 13 -14.5065309846 4.84E-04 + 14 -14.5065501507 7.24E-05 + 15 -14.5065505425 3.88E-06 + 16 -14.5065505427 1.18E-06 + 17 -14.5065505427 1.43E-06 + 18 -14.5065505427 1.65E-07 + 19 -14.5065505427 5.42E-09 Convergence criterion met + --------------------------------------- + = 2.0000 + SCF time: CPU 0.05 s wall 0.17 s + SCF energy in the final basis set = -14.50655054 + Total energy in the final basis set = -14.50655054 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- + -4.747 -0.389 -0.237 + 1 Ag 2 Ag 1 B2u + -- Virtual -- + 0.048 0.048 0.394 0.410 0.435 0.435 + 1 B1u 1 B3u 2 B2u 3 Ag 2 B1u 2 B3u + + Beta MOs, Unrestricted + -- Occupied -- + -4.709 + 1 Ag + -- Virtual -- + 0.033 0.127 0.127 0.160 0.479 0.479 0.492 0.512 + 2 Ag 1 B1u 1 B3u 1 B2u 2 B1u 2 B3u 3 Ag 2 B2u + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -14.5065505427 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 4.380829, 7.988336, 4.380829] + Total [a.u.]: 16.749994 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.0013253714 a.u. + Total energy: -14.5078759141 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 4.384164, 7.993936, 4.384164] + Total [a.u.]: 16.762265 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(3) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.0003131302 a.u. + Total energy: -14.5081890442 a.u. +-------------------------------------------------------------------------------- +Less singles guess vectors found than requested: 6 (found), 10 (requested). +Adjusting number of doubles guess vectors to 4. + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.130e-02 3.269e-01 0.0001 n n n n n n n n Guess. + 1 20 0 3.487e-02 3.434e-01 -0.0002 n n n n n n n n + 2 30 0 4.137e-03 4.111e-02 -0.0002 n n n n n n n n + 3 33 10 3.235e-10 3.206e-09 -0.0002 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0002 a.u. (converged) + State 1: excitation energy = 0.1364 a.u. (converged) + State 2: excitation energy = 0.3689 a.u. (converged) + State 3: excitation energy = 0.3734 a.u. (converged) + State 4: excitation energy = 0.5415 a.u. (converged) + State 5: excitation energy = 0.6352 a.u. (converged) + State 6: excitation energy = 0.8474 a.u. (converged) + State 7: excitation energy = 0.9517 a.u. (converged) + State 8: excitation energy = 4.1850 a.u. (converged) + State 9: excitation energy = 4.2418 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 2 (found), 10 (requested). +Adjusting number of doubles guess vectors to 8. + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.128e-02 2.921e-01 -0.0005 n n n n n n n n Guess. + 1 20 0 1.429e-02 1.288e-01 -0.0006 n n n n n n n n + 2 30 0 1.924e-03 1.791e-02 -0.0006 n n n n n n n n + 3 32 10 1.160e-15 6.849e-15 -0.0006 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0006 a.u. (converged) + State 1: excitation energy = 0.1360 a.u. (converged) + State 2: excitation energy = 0.3688 a.u. (converged) + State 3: excitation energy = 0.3734 a.u. (converged) + State 4: excitation energy = 0.5410 a.u. (converged) + State 5: excitation energy = 0.6349 a.u. (converged) + State 6: excitation energy = 0.8474 a.u. (converged) + State 7: excitation energy = 0.9518 a.u. (converged) + State 8: excitation energy = 4.2005 a.u. (converged) + State 9: excitation energy = 4.2376 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 0 (found), 10 (requested). +Adjusting number of doubles guess vectors to 10. + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 6.306e-02 4.060e-01 4.5417 n n n n n n n n Guess. + 1 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 2 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 3 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 4 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 5 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 6 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 7 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 8 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 9 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 10 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 11 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 12 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 13 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 14 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 15 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 16 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 17 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 18 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 19 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 20 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n + 21 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 22 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 23 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 24 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 25 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 26 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 27 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 28 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 29 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 30 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 31 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 32 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 33 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 34 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 35 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 36 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 37 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 38 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 39 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 40 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 41 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 42 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 43 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 44 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 45 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 46 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 47 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 48 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 49 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 50 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 51 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 52 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 53 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 54 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n + 55 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y + 56 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y + 57 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y + 58 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y + 59 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0000 a.u. (converged) + State 1: excitation energy = -0.0000 a.u. (converged) + State 2: excitation energy = -0.0000 a.u. (converged) + State 3: excitation energy = 0.0000 a.u. (converged) + State 4: excitation energy = 0.0000 a.u. (converged) + State 5: excitation energy = 0.0000 a.u. (converged) + State 6: excitation energy = 0.0000 a.u. (converged) + State 7: excitation energy = 0.0000 a.u. (converged) + State 8: excitation energy = 0.0000 a.u. (converged) + State 9: excitation energy = 4.5372 a.u. (not converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 2 (found), 10 (requested). +Adjusting number of doubles guess vectors to 8. + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.128e-02 2.921e-01 -0.0005 n n n n n n n n Guess. + 1 20 0 1.429e-02 1.288e-01 -0.0006 n n n n n n n n + 2 30 0 1.924e-03 1.791e-02 -0.0006 n n n n n n n n + 3 32 10 1.161e-15 6.813e-15 -0.0006 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0006 a.u. (converged) + State 1: excitation energy = 0.1360 a.u. (converged) + State 2: excitation energy = 0.3688 a.u. (converged) + State 3: excitation energy = 0.3734 a.u. (converged) + State 4: excitation energy = 0.5410 a.u. (converged) + State 5: excitation energy = 0.6349 a.u. (converged) + State 6: excitation energy = 0.8474 a.u. (converged) + State 7: excitation energy = 0.9518 a.u. (converged) + State 8: excitation energy = 4.2005 a.u. (converged) + State 9: excitation energy = 4.2376 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 0 (found), 10 (requested). +Adjusting number of doubles guess vectors to 10. + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 3.947e-02 2.747e-01 0.1759 n n n n n n n n Guess. + 1 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 2 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 3 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 4 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 5 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 6 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y + 7 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 8 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 9 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 10 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 11 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 12 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 13 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 14 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 15 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 16 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 17 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 18 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 19 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 20 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 21 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 22 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 23 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 24 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 25 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 26 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n + 27 31 10 9.292e-16 5.462e-15 -0.0000 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0000 a.u. (converged) + State 1: excitation energy = -0.0000 a.u. (converged) + State 2: excitation energy = -0.0000 a.u. (converged) + State 3: excitation energy = -0.0000 a.u. (converged) + State 4: excitation energy = 0.0000 a.u. (converged) + State 5: excitation energy = 0.0000 a.u. (converged) + State 6: excitation energy = 0.0000 a.u. (converged) + State 7: excitation energy = 0.0000 a.u. (converged) + State 8: excitation energy = 0.0000 a.u. (converged) + State 9: excitation energy = 0.0000 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 4 (found), 10 (requested). +Adjusting number of doubles guess vectors to 6. + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.550e-02 3.378e-01 0.1765 n n n n n n n n Guess. + 1 20 0 2.374e-02 1.950e-01 0.1760 n n n n n n n n + 2 30 0 1.621e-02 1.585e-01 0.1760 n n n n n n n n + 3 34 10 1.072e-15 4.892e-15 0.1760 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1760 a.u. (converged) + State 1: excitation energy = 0.2111 a.u. (converged) + State 2: excitation energy = 0.4679 a.u. (converged) + State 3: excitation energy = 0.4805 a.u. (converged) + State 4: excitation energy = 0.5515 a.u. (converged) + State 5: excitation energy = 0.5951 a.u. (converged) + State 6: excitation energy = 0.8523 a.u. (converged) + State 7: excitation energy = 0.8849 a.u. (converged) + State 8: excitation energy = 4.2410 a.u. (converged) + State 9: excitation energy = 4.3283 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 6 (found), 10 (requested). +Adjusting number of doubles guess vectors to 4. + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 5.306e-02 3.373e-01 -0.0941 n n n n n n n n Guess. + 1 20 0 1.799e-02 1.254e-01 -0.1054 n n n n n n n n + 2 30 0 3.616e-02 3.616e-01 -0.1054 n n n n n n n n + 3 40 0 9.666e-04 7.464e-03 -0.1054 n n n n n n n n + 4 46 10 8.556e-14 4.482e-13 -0.1054 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.1054 a.u. (converged) + State 1: excitation energy = 0.2107 a.u. (converged) + State 2: excitation energy = 0.2113 a.u. (converged) + State 3: excitation energy = 0.2966 a.u. (converged) + State 4: excitation energy = 0.3494 a.u. (converged) + State 5: excitation energy = 0.4016 a.u. (converged) + State 6: excitation energy = 0.4803 a.u. (converged) + State 7: excitation energy = 0.4806 a.u. (converged) + State 8: excitation energy = 0.5252 a.u. (converged) + State 9: excitation energy = 0.5950 a.u. (converged) + ------------------------------------------------------------ + +Less singles guess vectors found than requested: 4 (found), 10 (requested). +Adjusting number of doubles guess vectors to 6. + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 4.550e-02 3.378e-01 0.1765 n n n n n n n n Guess. + 1 20 0 2.374e-02 1.950e-01 0.1760 n n n n n n n n + 2 30 0 1.621e-02 1.585e-01 0.1760 n n n n n n n n + 3 34 10 1.324e-15 9.193e-15 0.1760 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1760 a.u. (converged) + State 1: excitation energy = 0.2111 a.u. (converged) + State 2: excitation energy = 0.4679 a.u. (converged) + State 3: excitation energy = 0.4805 a.u. (converged) + State 4: excitation energy = 0.5515 a.u. (converged) + State 5: excitation energy = 0.5951 a.u. (converged) + State 6: excitation energy = 0.8523 a.u. (converged) + State 7: excitation energy = 0.8849 a.u. (converged) + State 8: excitation energy = 4.2410 a.u. (converged) + State 9: excitation energy = 4.3283 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 5.51942e-14 + + Total energy: -14.6136121100 a.u. + Excitation energy: -2.868708 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9324, V2^2 = 0.0676 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (Ag ) B -0.9353 + 2 (Ag ) A 1 (B2u) B -0.1650 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 2.26272e-15 + + Total energy: -14.5088296275 a.u. + Excitation energy: -0.017431 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4962, V2^2 = 0.5038 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B3u) B 0.6777 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.3427 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 2.88075e-15 + + Total energy: -14.5088296261 a.u. + Excitation energy: -0.017431 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4962, V2^2 = 0.5038 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B1u) B 0.6777 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B 0.3427 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 2.14439e-14 + + Total energy: -14.5083784149 a.u. + Excitation energy: -0.005153 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9987, V2^2 = 0.0013 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (Ag ) B 0.6948 + 1 (B2u) A 1 (B2u) B 0.6747 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 3.75310e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 6 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 2.29243e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 7 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 4.03959e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 8 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 3.13237e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 9 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B2g R^2 = 2.04545e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 10 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Au R^2 = 4.50877e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 11 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B2g R^2 = 3.04820e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: -0.000000 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 12 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B2g R^2 = 2.68251e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 13 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B2g R^2 = 2.07063e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 14 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) Au R^2 = 3.36553e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 15 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B2g R^2 = 5.46198e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 16 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) Au R^2 = 2.28655e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 17 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B2g R^2 = 1.93695e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 18 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B2g R^2 = 2.22708e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 19 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B2g R^2 = 2.78638e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 20 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) Au R^2 = 2.26365e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 21 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) Au R^2 = 4.09780e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 22 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) Au R^2 = 4.97970e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 23 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) Au R^2 = 4.70332e-15 + + Total energy: -14.5081890442 a.u. + Excitation energy: 0.000000 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 0.0000 + ---------------------------------------------------------------------------- + + + Excited state 24 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 2.37461e-15 + + Total energy: -14.3722370734 a.u. + Excitation energy: 3.699441 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4997, V2^2 = 0.5003 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B3u) B 0.7008 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.3443 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 25 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 2.99413e-15 + + Total energy: -14.3722370716 a.u. + Excitation energy: 3.699441 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4997, V2^2 = 0.5003 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B1u) B 0.7008 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.3443 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 26 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 1.95765e-13 + + Total energy: -14.3718280946 a.u. + Excitation energy: 3.710570 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9829, V2^2 = 0.0171 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B2u) B 0.6961 + 2 (Ag ) A 2 (Ag ) B -0.6856 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 27 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 2.45137e-15 + + Total energy: -14.3321672751 a.u. + Excitation energy: 4.789796 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4854, V2^2 = 0.5146 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B3u) B 0.6722 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.3364 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 28 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 3.18105e-15 + + Total energy: -14.3321672736 a.u. + Excitation energy: 4.789796 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4854, V2^2 = 0.5146 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B1u) B -0.6722 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.3364 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 29 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 4.78988e-14 + + Total energy: -14.2975003432 a.u. + Excitation energy: 5.733131 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B3u) B 0.3364 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B -0.3364 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 30 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 2.29954e-15 + + Total energy: -14.2970425336 a.u. + Excitation energy: 5.745589 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5085, V2^2 = 0.4915 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B3u) B -0.6913 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.3297 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 31 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 2.30216e-15 + + Total energy: -14.2970425321 a.u. + Excitation energy: 5.745589 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5085, V2^2 = 0.4915 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B1u) B 0.6913 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.3297 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 32 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) Ag R^2 = 1.47718e-13 + + Total energy: -14.2968986645 a.u. + Excitation energy: 5.749504 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.6573, V2^2 = 0.3427 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) B -0.7806 + 2 (Ag ) A 2 (B2u) B -0.2189 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 33 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) Ag R^2 = 2.32613e-13 + + Total energy: -14.2116251493 a.u. + Excitation energy: 8.069914 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3892, V2^2 = 0.6108 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) B -0.5328 + 1 (B2u) A 2 (Ag ) B 0.2996 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 34 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) Ag R^2 = 2.05536e-13 + + Total energy: -14.1587452171 a.u. + Excitation energy: 9.508850 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4431, V2^2 = 0.5569 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 3 (Ag ) B -0.6364 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B -0.3236 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 35 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B3u R^2 = 3.22630e-15 + + Total energy: -14.1393896017 a.u. + Excitation energy: 10.035543 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3203, V2^2 = 0.6797 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B -0.5619 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B 0.3476 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 36 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B1u R^2 = 2.95588e-15 + + Total energy: -14.1393895999 a.u. + Excitation energy: 10.035543 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3203, V2^2 = 0.6797 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B -0.5619 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.3476 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 37 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B2u R^2 = 2.12964e-13 + + Total energy: -14.1393139163 a.u. + Excitation energy: 10.037603 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4175, V2^2 = 0.5825 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B2u) B 0.5535 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B -0.3433 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 38 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B2u R^2 = 6.93323e-13 + + Total energy: -14.1347828323 a.u. + Excitation energy: 10.160900 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5882, V2^2 = 0.4118 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B2u) B -0.7330 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B -0.3141 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 39 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B3u R^2 = 3.83053e-15 + + Total energy: -14.1347666546 a.u. + Excitation energy: 10.161340 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5773, V2^2 = 0.4227 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B 0.7333 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B 0.3109 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 40 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B1u R^2 = 3.56621e-15 + + Total energy: -14.1347666524 a.u. + Excitation energy: 10.161340 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5773, V2^2 = 0.4227 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B 0.7333 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.3109 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 41 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) Ag R^2 = 4.04358e-13 + + Total energy: -14.1065618692 a.u. + Excitation energy: 10.928831 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4405, V2^2 = 0.5595 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 3 (Ag ) B 0.6273 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B -0.3058 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 42 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B1g R^2 = 3.54731e-15 + + Total energy: -14.0402467819 a.u. + Excitation energy: 12.733357 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2384, V2^2 = 0.7616 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B 0.4697 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B -0.2531 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 43 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B3g R^2 = 3.13842e-15 + + Total energy: -14.0402467801 a.u. + Excitation energy: 12.733357 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2384, V2^2 = 0.7616 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.4697 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B 0.2531 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 44 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) Ag R^2 = 1.84171e-13 + + Total energy: -14.0279023149 a.u. + Excitation energy: 13.069267 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B3u) B 0.2488 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B -0.2488 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 45 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B1g R^2 = 3.20319e-15 + + Total energy: -14.0276935265 a.u. + Excitation energy: 13.074948 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2576, V2^2 = 0.7424 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B 0.4884 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.2465 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 46 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B3g R^2 = 2.63165e-15 + + Total energy: -14.0276935247 a.u. + Excitation energy: 13.074948 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2576, V2^2 = 0.7424 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.4884 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B 0.2465 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 47 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) Ag R^2 = 2.74021e-13 + + Total energy: -14.0276289093 a.u. + Excitation energy: 13.076706 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3299, V2^2 = 0.6701 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B2u) B -0.5483 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B2u) B 0.2757 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 48 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) Ag R^2 = 4.48228e-13 + + Total energy: -13.9830136392 a.u. + Excitation energy: 14.290750 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2161, V2^2 = 0.7839 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B2u) B -0.3602 + 1 (B2u) A 3 (Ag ) B 0.2670 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 49 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B3u R^2 = 2.32488e-15 + + Total energy: -13.9672144488 a.u. + Excitation energy: 14.720667 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0006, V2^2 = 0.9994 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B 0.3414 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B -0.3371 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 50 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B1u R^2 = 2.08094e-15 + + Total energy: -13.9672144474 a.u. + Excitation energy: 14.720667 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0006, V2^2 = 0.9994 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B 0.3414 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B -0.3371 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 51 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B2u R^2 = 8.41339e-13 + + Total energy: -13.9667090286 a.u. + Excitation energy: 14.734421 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4974, V2^2 = 0.5026 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 3 (Ag ) B 0.6931 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B2u) B -0.3356 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 52 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B1g R^2 = 3.89197e-15 + + Total energy: -13.9566604927 a.u. + Excitation energy: 15.007855 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2499, V2^2 = 0.7501 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B -0.4833 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.2411 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 53 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B3g R^2 = 3.74439e-15 + + Total energy: -13.9566604908 a.u. + Excitation energy: 15.007855 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2499, V2^2 = 0.7501 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B 0.4833 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B 0.2411 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 54 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 11 (-) Ag R^2 = 3.67501e-13 + + Total energy: -13.9132388137 a.u. + Excitation energy: 16.189419 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B3u) B 0.2327 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 1 (B1u) B -0.2327 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 55 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B1g R^2 = 3.11806e-15 + + Total energy: -13.9130502856 a.u. + Excitation energy: 16.194549 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2530, V2^2 = 0.7470 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B 0.4901 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B 0.2462 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 56 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B3g R^2 = 2.86647e-15 + + Total energy: -13.9130502837 a.u. + Excitation energy: 16.194549 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.2530, V2^2 = 0.7470 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.4901 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B -0.2462 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 57 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B3u R^2 = 2.07310e-15 + + Total energy: -13.8732725941 a.u. + Excitation energy: 17.276955 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0998, V2^2 = 0.9002 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B -0.3130 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.3079 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 58 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B1u R^2 = 2.83416e-15 + + Total energy: -13.8732725925 a.u. + Excitation energy: 17.276955 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0998, V2^2 = 0.9002 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B -0.3130 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B 0.3079 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 59 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B2u R^2 = 1.35322e-12 + + Total energy: -13.8729776189 a.u. + Excitation energy: 17.284982 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5043, V2^2 = 0.4957 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 3 (Ag ) B -0.6320 + 1 (B2u) A 2 (B2u) B 0.3115 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 60 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B3u R^2 = 2.53082e-15 + + Total energy: -13.6607883516 a.u. + Excitation energy: 23.058946 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0007, V2^2 = 0.9993 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B -0.3402 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B 0.3373 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 61 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B1u R^2 = 3.36569e-15 + + Total energy: -13.6607883493 a.u. + Excitation energy: 23.058946 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0007, V2^2 = 0.9993 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B -0.3402 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B 0.3373 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 62 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B2u R^2 = 5.31554e-13 + + Total energy: -13.6607849087 a.u. + Excitation energy: 23.059039 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0017, V2^2 = 0.9983 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B 0.3467 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B -0.3345 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 63 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B1g R^2 = 2.88689e-15 + + Total energy: -13.6558771823 a.u. + Excitation energy: 23.192585 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0021, V2^2 = 0.9979 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B 0.3414 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B -0.3354 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 64 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B3g R^2 = 2.70957e-15 + + Total energy: -13.6558771801 a.u. + Excitation energy: 23.192585 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0021, V2^2 = 0.9979 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.3414 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B 0.3354 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 65 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B1g R^2 = 1.93338e-15 + + Total energy: -13.6232552125 a.u. + Excitation energy: 24.080274 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0048, V2^2 = 0.9952 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B 0.3423 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B 0.3395 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 66 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B3g R^2 = 2.41860e-15 + + Total energy: -13.6232552104 a.u. + Excitation energy: 24.080274 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0048, V2^2 = 0.9952 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.3423 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B -0.3395 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 67 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B2u R^2 = 1.63816e-12 + + Total energy: -13.5564685549 a.u. + Excitation energy: 25.897632 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0090, V2^2 = 0.9910 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B -0.3486 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B -0.3369 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 68 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B3u R^2 = 2.29312e-15 + + Total energy: -13.5563932654 a.u. + Excitation energy: 25.899680 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0050, V2^2 = 0.9950 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B -0.3446 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B -0.3394 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 69 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B1u R^2 = 2.47318e-15 + + Total energy: -13.5563932631 a.u. + Excitation energy: 25.899680 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0050, V2^2 = 0.9950 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B -0.3446 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B -0.3394 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 70 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B2u R^2 = 4.36416e-10 + + Total energy: -10.3231922728 a.u. + Excitation energy: 113.879554 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.7663, V2^2 = 0.2337 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) B -0.8250 + 1 (Ag ) A 3 (Ag ) B -0.2926 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 71 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B3u R^2 = 5.52005e-15 + + Total energy: -10.3077067582 a.u. + Excitation energy: 114.300936 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.2853 + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B 0.2607 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 72 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B1u R^2 = 6.81284e-15 + + Total energy: -10.3077067573 a.u. + Excitation energy: 114.300936 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0000, V2^2 = 1.0000 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.2853 + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.2607 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 73 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B3u R^2 = 6.84932e-15 + + Total energy: -10.2706007987 a.u. + Excitation energy: 115.310641 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0001, V2^2 = 0.9999 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.2939 + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B -0.2805 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 74 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B1u R^2 = 4.45330e-15 + + Total energy: -10.2706007978 a.u. + Excitation energy: 115.310641 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0001, V2^2 = 0.9999 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.2939 + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B -0.2805 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 75 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B1g R^2 = 4.44090e-15 + + Total energy: -10.2671431319 a.u. + Excitation energy: 115.404728 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3316, V2^2 = 0.6684 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B3u) B 0.4698 + 1 (Ag ) A 2 (B3u) B 0.3329 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 76 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B3g R^2 = 4.82752e-15 + + Total energy: -10.2671431311 a.u. + Excitation energy: 115.404728 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3316, V2^2 = 0.6684 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B1u) B -0.4698 + 1 (Ag ) A 2 (B1u) B -0.3329 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 77 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B2u R^2 = 3.20551e-09 + + Total energy: -10.2664245780 a.u. + Excitation energy: 115.424281 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0867, V2^2 = 0.9133 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B2u) B -0.3690 + 1 (Ag ) A 2 (Ag ) B -0.2761 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 78 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B1g R^2 = 9.19281e-15 + + Total energy: -10.1799162793 a.u. + Excitation energy: 117.778292 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0132, V2^2 = 0.9868 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B -0.2696 + 1 (B2u) A 1 (Ag ) B 1 (B2u) B 1 (B3u) B -0.1904 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 79 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B3g R^2 = 4.89250e-15 + + Total energy: -10.1799162784 a.u. + Excitation energy: 117.778292 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0132, V2^2 = 0.9868 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.2696 + 1 (B2u) A 1 (Ag ) B 1 (B1u) B 1 (B2u) B -0.1904 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 80 (B2g) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) Au R^2 = 1.05528e-01 + + Total energy: -9.9710177455 a.u. + Excitation energy: 123.462710 eV + + + + V1^2 = 0.0000, V2^2 = 1.0009 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) A 1 (B3u) A 1 (B1u) B -0.2491 + 1 (Ag ) A 2 (Ag ) A 1 (B1u) A 1 (B3u) B 0.2487 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 25.26 s wall 24.97 s +================================================================================ + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- + -4.7471 -0.3893 -0.2370 + -- Virtual -- + 0.0480 0.0480 0.3937 0.4099 0.4351 0.4351 + + Beta MOs + -- Occupied -- + -4.7086 + -- Virtual -- + 0.0333 0.1267 0.1267 0.1596 0.4792 0.4792 0.4919 0.5124 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 Be 0.000000 2.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -5.8924 XY 0.0000 YY -10.7446 + XZ 0.0000 YZ 0.0000 ZZ -5.8924 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -11.4774 XXXY 0.0000 XXYY -6.8979 + XYYY 0.0000 YYYY -29.9098 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -3.8258 XYZZ 0.0000 YYZZ -6.8979 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -11.4774 + ----------------------------------------------------------------- + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.000 kcal/mol + Vibrational Enthalpy: 0.000 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 32.544 cal/mol.K + Rotational Entropy: 0.000 cal/mol.K + Vibrational Entropy: 0.000 cal/mol.K + + Total Enthalpy: 1.481 kcal/mol + Total Entropy: 32.544 cal/mol.K + + ----------------------------------------------------------------- + +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\HF\6-31G\e1(3)\emonino\TueNov311:52:252020TueNov311:52:252020\0\\#,HF,6-31G,\\0,3\Be\\HF=-14.5065505\\@ + + Total job time: 28.65s(wall), 28.61s(cpu) + Tue Nov 3 11:52:25 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +remove work dirs /mnt/beegfs/tmpdir/qchem47917.0 -- /mnt/beegfs/tmpdir/qchem47917.-1 +rm -rf /mnt/beegfs/tmpdir/qchem47917 diff --git a/output/Be/be_b3lyp.inp b/output/Be/be_b3lyp.inp new file mode 100644 index 0000000..d7ac0ec --- /dev/null +++ b/output/Be/be_b3lyp.inp @@ -0,0 +1,23 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +$end diff --git a/output/Be/be_bhhlyp.inp b/output/Be/be_bhhlyp.inp new file mode 100644 index 0000000..f73dc50 --- /dev/null +++ b/output/Be/be_bhhlyp.inp @@ -0,0 +1,23 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +$end diff --git a/output/Be/be_blyp.inp b/output/Be/be_blyp.inp new file mode 100644 index 0000000..d4d5c1c --- /dev/null +++ b/output/Be/be_blyp.inp @@ -0,0 +1,23 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +$end diff --git a/output/Be/dBSE@G0W0_methods b/output/Be/dBSE@G0W0_methods new file mode 100644 index 0000000..ec5bd7e --- /dev/null +++ b/output/Be/dBSE@G0W0_methods @@ -0,0 +1,21 @@ +# RHF UHF KS MOM + F T F F +# MP2* MP3 MP2-F12 + F F F +# CCD CCSD CCSD(T) + F F F +# drCCD rCCD lCCD pCCD + F F F F +# CIS* CIS(D) CID CISD + F F F F +# RPA* RPAx* ppRPA + F F F +# G0F2 evGF2 G0F3 evGF3 + F F F F +# G0W0* evGW* qsGW* + T F F +# G0T0 evGT qsGT + F F F +# MCMP2 + F +# * unrestricted version available diff --git a/output/Be/dBSE@G0W0_options b/output/Be/dBSE@G0W0_options new file mode 100644 index 0000000..49df26c --- /dev/null +++ b/output/Be/dBSE@G0W0_options @@ -0,0 +1,18 @@ +# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess + 2000 0.0000001 T 10 1 1 T +# MP: + +# CC: maxSCF thresh DIIS n_diis + 64 0.0000001 T 5 +# spin: TDA singlet triplet spin_conserved spin_flip + T T T F T +# GF: maxSCF thresh DIIS n_diis lin eta renorm + 256 0.00001 T 5 T 0.0 3 +# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 + 256 0.00001 T 5 T 0.00367493 F F F F F +# ACFDT: AC Kx XBS + F F T +# BSE: BSE dBSE dTDA evDyn + T T T F +# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift + 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/dBSE@G0W0_output b/output/Be/dBSE@G0W0_output new file mode 100644 index 0000000..e7392c7 --- /dev/null +++ b/output/Be/dBSE@G0W0_output @@ -0,0 +1,508 @@ +15 significant shell pairs computed in 0.000024 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 0.006196 seconds + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 1 + ---------------------- + + ---------------------- +Number of spin-up electron 3 +Number of spin-down electron 1 + Total number of electron 4 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 4.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 + + ------------------ + Nuclear repulsion energy = 0.0000000000 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 5 + ------------------ + s-type shell with K = 6 + Exponents Contraction + 1264.5856900000 0.0019447576 + 189.9368060000 0.0148350520 + 43.1590890000 0.0720905463 + 12.0986627000 0.2371541500 + 3.8063232200 0.4691986519 + 1.2728903000 0.3565202279 + s-type shell with K = 3 + Exponents Contraction + 3.1964630980 -0.1126487285 + 0.7478133038 -0.2295064079 + 0.2199663302 1.1869167640 + s-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 3.1964630980 0.0559801998 + 0.7478133038 0.2615506110 + 0.2199663302 0.7939723389 + p-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + ------------------ + Number of shells 5 + ------------------ + + ------------------ + Number of basis functions 9 + ------------------ + + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.001 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -9.9721029045 | -2.0953566404 | 1.000000 | + | 2 | -14.4210226712 | -2.8785772874 | 0.098608 | + | 3 | -14.4953149355 | -2.7893548498 | 0.042250 | + | 4 | -14.5050033288 | -2.7581278709 | 0.016759 | + | 5 | -14.5063217114 | -2.7475342080 | 0.006660 | + | 6 | -14.5065144688 | -2.7437993990 | 0.002675 | + | 7 | -14.5065445914 | -2.7424416130 | 0.001086 | + | 8 | -14.5065495355 | -2.7419354626 | 0.000444 | + | 9 | -14.5065503733 | -2.7417426132 | 0.000183 | + | 10 | -14.5065505181 | -2.7416677103 | 0.000076 | + | 11 | -14.5065505434 | -2.7416381324 | 0.000032 | + | 12 | -14.5065505478 | -2.7416262892 | 0.000013 | + | 13 | -14.5065505486 | -2.7416214930 | 0.000006 | + | 14 | -14.5065505487 | -2.7416195330 | 0.000002 | + | 15 | -14.5065505488 | -2.7416187262 | 0.000001 | + | 16 | -14.5065505488 | -2.7416183923 | 0.000000 | + | 17 | -14.5065505488 | -2.7416182535 | 0.000000 | + | 18 | -14.5065505488 | -2.7416181957 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9311389165 au + One-electron a energy: -10.9912119933 au + One-electron b energy: -7.9399269232 au + Kinetic energy: 14.5581042628 au + Kinetic a energy: 7.7845610378 au + Kinetic b energy: 6.7735432250 au + Potential energy: -33.4892431793 au + Potential a energy: -18.7757730311 au + Potential b energy: -14.7134701482 au + ------------------------------------------------- + Two-electron energy: 4.4245883678 au + Two-electron aa energy: 1.1932336284 au + Two-electron ab energy: 3.2313547394 au + Two-electron bb energy: 0.0000000000 au + Coulomb energy: 7.1662065635 au + Coulomb aa energy: 2.7997526399 au + Coulomb ab energy: 3.2313547394 au + Coulomb bb energy: 1.1350991842 au + Exchange energy: -2.7416181957 au + Exchange a energy: -1.6065190115 au + Exchange b energy: -1.1350991842 au + ------------------------------------------------- + Electronic energy: -14.5065505488 au + Nuclear repulsion: 0.0000000000 au + UHF energy: -14.5065505488 au + ------------------------------------------------- + UHF HOMO a energy: -6.448889 eV + UHF LUMO a energy: 1.306653 eV + UHF HOMOa-LUMOa gap: 7.755542 eV + ------------------------------------------------- + UHF HOMO b energy: -128.126772 eV + UHF LUMO b energy: 0.905889 eV + UHF HOMOb-LUMOb gap : 129.032661 eV + ------------------------------------------------- + S (exact) : 3.000000 + S : 3.000000 + (exact) : 2.000000 + : 2.000000 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 0.000000 + ------------------------------------------------- + + ----------------------------------------- + UHF spin-up orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99757840 0.22433488 0.00000000 0.00000000 0.00000000 + 2 0.01808137 -0.35232016 0.00000000 0.00000000 0.00000000 + 3 -0.00536995 -0.70063722 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.53634002 -0.01964709 0.03642320 + 5 0.00000000 0.00000000 0.00000000 0.27808757 0.15000360 + 6 0.00000000 0.00000000 0.07085886 -0.14871138 0.27569194 + 7 0.00000000 0.00000000 -0.54886156 -0.04729676 0.08768216 + 8 0.00000000 0.00000000 0.00000000 0.66944480 0.36110615 + 9 0.00000000 0.00000000 0.07251316 -0.35799535 0.66367777 + 6 7 8 9 + 1 0.00000000 -0.00978671 0.00000000 0.00000000 + 2 0.00000000 -2.00710393 0.00000000 0.00000000 + 3 0.00000000 1.92140976 0.00000000 0.00000000 + 4 1.22142423 0.00000000 0.01122086 0.17094564 + 5 0.00000000 0.00000000 1.30515347 -0.08567021 + 6 -0.16136914 0.00000000 0.08493219 1.29391003 + 7 -1.21584899 0.00000000 -0.00952235 -0.14506949 + 8 0.00000000 0.00000000 -1.10759159 0.07270226 + 9 0.16063256 0.00000000 -0.07207595 -1.09805008 + + ----------------------------------------- + UHF spin-down orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000 + 2 0.01770722 -0.02073430 0.00000000 0.00000000 0.00000000 + 3 -0.00612257 1.04026501 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.01285725 0.02043569 0.14863214 + 5 0.00000000 0.00000000 0.15602453 0.09816389 0.00000000 + 6 0.00000000 0.00000000 -0.09731824 0.15468043 -0.01963662 + 7 0.00000000 0.00000000 -0.06048857 0.09614229 0.88576256 + 8 0.00000000 0.00000000 0.73403704 0.46182436 0.00000000 + 9 0.00000000 0.00000000 -0.45784591 0.72771357 -0.11702302 + 6 7 8 9 + 1 0.00000000 0.00000000 0.03121871 0.00000000 + 2 0.00000000 0.00000000 -2.03768966 0.00000000 + 3 0.00000000 0.00000000 1.76083731 0.00000000 + 4 -0.00959284 0.17431589 0.00000000 -1.32568709 + 5 -1.33088497 -0.07324037 0.00000000 0.00000000 + 6 -0.07260943 1.31941986 0.00000000 0.17514389 + 7 0.00740452 -0.13455091 0.00000000 0.99747805 + 8 1.02728315 0.05653276 0.00000000 0.00000000 + 9 0.05604575 -1.01843347 0.00000000 -0.13178237 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -4.74712616 + 2 -0.38927141 + 3 -0.23699229 + 4 0.04801863 + 5 0.04801863 + 6 0.39370428 + 7 0.40988920 + 8 0.43513796 + 9 0.43513796 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -4.70857207 + 2 0.03329080 + 3 0.12673661 + 4 0.12673661 + 5 0.15961124 + 6 0.47922281 + 7 0.47922281 + 8 0.49186357 + 9 0.51235955 + + Total CPU time for UHF = 0.001 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.001 seconds + + + ************************************************ + | One-shot G0W0 calculation | + | *** Unrestricted version *** | + ************************************************ + + Tamm-Dancoff approximation activated! + + + ------------------------------------------------------------- + RPA@UHF calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.301673 | 8.208931 | + | 2 | 0.301673 | 8.208931 | + | 3 | 0.495256 | 13.476595 | + | 4 | 0.495256 | 13.476595 | + | 5 | 0.664016 | 18.068786 | + | 6 | 0.678515 | 18.463337 | + | 7 | 0.681585 | 18.546884 | + | 8 | 0.681585 | 18.546884 | + | 9 | 0.806855 | 21.955648 | + | 10 | 0.855869 | 23.289381 | + | 11 | 0.856160 | 23.297299 | + | 12 | 0.856160 | 23.297299 | + | 13 | 4.760931 | 129.551529 | + | 14 | 4.798555 | 130.575320 | + | 15 | 4.798555 | 130.575320 | + | 16 | 4.837455 | 131.633855 | + | 17 | 4.837455 | 131.633855 | + | 18 | 4.869807 | 132.514190 | + | 19 | 5.156163 | 140.306330 | + | 20 | 5.167652 | 140.618962 | + ------------------------------------------------------------- + + *** Quasiparticle energies obtained by linearization *** + + -------------------------------------------------------------------------------------------------------------------------------- + Unrestricted one-shot G0W0 calculation (eV) + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 2.972974 2.868076| 0.892301 0.897159| -126.523094 -125.553653| +| 2| -10.592615 0.905889| 0.016891 -0.741062| 0.969734 0.965457| -10.576234 0.190425| +| 3| -6.448889 3.448679| 0.168181 -0.447188| 0.979999 0.970408| -6.284072 3.014724| +| 4| 1.306653 3.448679| -0.110841 -0.447188| 0.984833 0.970408| 1.197494 3.014724| +| 5| 1.306653 4.343243| -0.110841 -0.262704| 0.984833 0.985031| 1.197494 4.084472| +| 6| 10.713239 13.040317| -0.220768 -1.209004| 0.978456 0.791743| 10.497227 12.083096| +| 7| 11.153653 13.040317| -0.418786 -1.209004| 0.966367 0.791743| 10.748952 12.083096| +| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| +| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| + -------------------------------------------------------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -6.284072 + G0W0 LUMO energy (eV): 0.190425 + G0W0 HOMO-LUMO gap (eV): 6.474497 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@G0W0 total energy = -14.518568 + RPA@G0W0 correlation energy = -0.012018 + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.084532 | -2.300242 | + | 2 | 0.003653 | 0.099402 | + | 3 | 0.068619 | 1.867213 | + | 4 | 0.068619 | 1.867213 | + | 5 | 0.143001 | 3.891249 | + | 6 | 0.201811 | 5.491558 | + | 7 | 0.201811 | 5.491558 | + | 8 | 0.259908 | 7.072443 | + | 9 | 0.365209 | 9.937851 | + | 10 | 0.377346 | 10.268119 | + | 11 | 0.380302 | 10.348538 | + | 12 | 0.380302 | 10.348538 | + | 13 | 0.514626 | 14.003674 | + | 14 | 0.514626 | 14.003674 | + | 15 | 0.560391 | 15.249025 | + | 16 | 0.564795 | 15.368849 | + | 17 | 4.226223 | 115.001373 | + | 18 | 4.242892 | 115.454980 | + | 19 | 4.242892 | 115.454980 | + | 20 | 4.367893 | 118.856432 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.300242 eV f = 0.0000 = 0.0037 + ------------------------------------------------------------- + 2A -> 5B = 0.195866 + 3A -> 2B = 0.970045 + 3A -> 8B = -0.120588 + + ------------------------------------------------------------- + Excitation n. 2: 0.099402 eV f = 0.0000 = 1.9985 + ------------------------------------------------------------- + 2A -> 2B = 0.707214 + 2A -> 8B = -0.106883 + 3A -> 5B = 0.674487 + 3A -> 9B = -0.183005 + + ------------------------------------------------------------- + Excitation n. 3: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.381148 + 3A -> 4B = -0.908506 + 3A -> 7B = -0.167192 + + ------------------------------------------------------------- + Excitation n. 4: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.908506 + 3A -> 4B = -0.381148 + 3A -> 6B = 0.167192 + + ------------------------------------------------------------- + Excitation n. 5: 3.891249 eV f = 0.0000 = 0.0234 + ------------------------------------------------------------- + 2A -> 2B = -0.686629 + 3A -> 5B = 0.717296 + + ------------------------------------------------------------- + Excitation n. 6: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.976791 + 2A -> 6B = 0.163785 + 2A -> 7B = 0.128946 + + ------------------------------------------------------------- + Excitation n. 7: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = -0.976791 + 2A -> 6B = 0.128946 + 2A -> 7B = -0.163785 + + ------------------------------------------------------------- + Excitation n. 8: 7.072443 eV f = 0.0000 = 0.0133 + ------------------------------------------------------------- + 2A -> 5B = -0.958868 + 2A -> 9B = 0.190086 + 3A -> 2B = 0.210445 + + ------------------------------------------------------------- + Excitation n. 9: 9.937851 eV f = 0.0000 = 0.9834 + ------------------------------------------------------------- + 2A -> 2B = 0.125265 + 2A -> 8B = 0.287586 + 3A -> 5B = 0.167806 + 3A -> 9B = 0.934578 + + ------------------------------------------------------------- + Excitation n. 10: 10.268119 eV f = 0.0000 = 0.9972 + ------------------------------------------------------------- + 2A -> 9B = 0.305560 + 3A -> 2B = 0.121316 + 3A -> 8B = 0.939179 + + ------------------------------------------------------------- + Excitation n. 11: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.140210 + 3A -> 6B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 12: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.140210 + 3A -> 7B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 13: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.166773 + 2A -> 4B = 0.125060 + 2A -> 6B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 14: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.125060 + 2A -> 4B = -0.166773 + 2A -> 7B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 15: 15.249025 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 2A -> 2B = -0.112678 + 2A -> 8B = -0.946739 + 3A -> 9B = 0.297646 + + ------------------------------------------------------------- + Excitation n. 16: 15.368849 eV f = 0.0000 = 0.9857 + ------------------------------------------------------------- + 2A -> 5B = -0.179874 + 2A -> 9B = -0.929728 + 3A -> 8B = 0.321310 + + ------------------------------------------------------------- + Excitation n. 17: 115.001373 eV f = 0.0000 = 1.0172 + ------------------------------------------------------------- + 1A -> 2B = -0.950651 + 1A -> 8B = 0.310233 + + ------------------------------------------------------------- + Excitation n. 18: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.679768 + 1A -> 5B = 0.568999 + 1A -> 8B = -0.142778 + 1A -> 9B = 0.440193 + + ------------------------------------------------------------- + Excitation n. 19: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.568999 + 1A -> 5B = -0.679768 + 1A -> 8B = -0.440193 + 1A -> 9B = -0.142778 + + ------------------------------------------------------------- + Excitation n. 20: 118.856432 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3B = 0.621799 + 1A -> 4B = -0.570321 + 1A -> 6B = -0.112937 + 1A -> 7B = -0.524731 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + *** dynamical TDA activated *** + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 6.474497 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 -2.300242 -2.514146 -0.213904 1.014404 + 2 0.099402 -0.151189 -0.250591 1.013468 + 3 1.867213 1.723326 -0.143887 1.011906 + 4 1.867213 1.723326 -0.143887 1.011906 + 5 3.891249 3.748669 -0.142581 1.013889 + 6 5.491558 5.310106 -0.181452 1.013155 + 7 5.491558 5.310106 -0.181452 1.013155 + 8 7.072443 6.910211 -0.162232 1.013494 + 9 9.937851 9.695362 -0.242489 1.014455 + 10 10.268119 10.083710 -0.184410 1.010499 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 + Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 + Tr@BSE@UG0W0 correlation energy = 0.0000000000 + Tr@BSE@UG0W0 total energy = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 0.003 seconds + + Total CPU time for QuAcK = 0.006 seconds + diff --git a/output/Be/dBSE@evGW_methods b/output/Be/dBSE@evGW_methods new file mode 100644 index 0000000..5f9ed7d --- /dev/null +++ b/output/Be/dBSE@evGW_methods @@ -0,0 +1,21 @@ +# RHF UHF KS MOM + F T F F +# MP2* MP3 MP2-F12 + F F F +# CCD CCSD CCSD(T) + F F F +# drCCD rCCD lCCD pCCD + F F F F +# CIS* CIS(D) CID CISD + F F F F +# RPA* RPAx* ppRPA + F F F +# G0F2 evGF2 G0F3 evGF3 + F F F F +# G0W0* evGW* qsGW* + T T F +# G0T0 evGT qsGT + F F F +# MCMP2 + F +# * unrestricted version available diff --git a/output/Be/dBSE@evGW_options b/output/Be/dBSE@evGW_options new file mode 100644 index 0000000..49df26c --- /dev/null +++ b/output/Be/dBSE@evGW_options @@ -0,0 +1,18 @@ +# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess + 2000 0.0000001 T 10 1 1 T +# MP: + +# CC: maxSCF thresh DIIS n_diis + 64 0.0000001 T 5 +# spin: TDA singlet triplet spin_conserved spin_flip + T T T F T +# GF: maxSCF thresh DIIS n_diis lin eta renorm + 256 0.00001 T 5 T 0.0 3 +# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 + 256 0.00001 T 5 T 0.00367493 F F F F F +# ACFDT: AC Kx XBS + F F T +# BSE: BSE dBSE dTDA evDyn + T T T F +# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift + 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/dBSE@evGW_output b/output/Be/dBSE@evGW_output new file mode 100644 index 0000000..1a77511 --- /dev/null +++ b/output/Be/dBSE@evGW_output @@ -0,0 +1,858 @@ +15 significant shell pairs computed in 0.000025 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 0.005933 seconds + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 1 + ---------------------- + + ---------------------- +Number of spin-up electron 3 +Number of spin-down electron 1 + Total number of electron 4 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 4.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 + + ------------------ + Nuclear repulsion energy = 0.0000000000 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 5 + ------------------ + s-type shell with K = 6 + Exponents Contraction + 1264.5856900000 0.0019447576 + 189.9368060000 0.0148350520 + 43.1590890000 0.0720905463 + 12.0986627000 0.2371541500 + 3.8063232200 0.4691986519 + 1.2728903000 0.3565202279 + s-type shell with K = 3 + Exponents Contraction + 3.1964630980 -0.1126487285 + 0.7478133038 -0.2295064079 + 0.2199663302 1.1869167640 + s-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 3.1964630980 0.0559801998 + 0.7478133038 0.2615506110 + 0.2199663302 0.7939723389 + p-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + ------------------ + Number of shells 5 + ------------------ + + ------------------ + Number of basis functions 9 + ------------------ + + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.001 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -9.9721029045 | -2.0953566404 | 1.000000 | + | 2 | -14.4210226712 | -2.8785772874 | 0.098608 | + | 3 | -14.4953149355 | -2.7893548498 | 0.042250 | + | 4 | -14.5050033288 | -2.7581278709 | 0.016759 | + | 5 | -14.5063217114 | -2.7475342080 | 0.006660 | + | 6 | -14.5065144688 | -2.7437993990 | 0.002675 | + | 7 | -14.5065445914 | -2.7424416130 | 0.001086 | + | 8 | -14.5065495355 | -2.7419354626 | 0.000444 | + | 9 | -14.5065503733 | -2.7417426132 | 0.000183 | + | 10 | -14.5065505181 | -2.7416677103 | 0.000076 | + | 11 | -14.5065505434 | -2.7416381324 | 0.000032 | + | 12 | -14.5065505478 | -2.7416262892 | 0.000013 | + | 13 | -14.5065505486 | -2.7416214930 | 0.000006 | + | 14 | -14.5065505487 | -2.7416195330 | 0.000002 | + | 15 | -14.5065505488 | -2.7416187262 | 0.000001 | + | 16 | -14.5065505488 | -2.7416183923 | 0.000000 | + | 17 | -14.5065505488 | -2.7416182535 | 0.000000 | + | 18 | -14.5065505488 | -2.7416181957 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9311389165 au + One-electron a energy: -10.9912119933 au + One-electron b energy: -7.9399269232 au + Kinetic energy: 14.5581042628 au + Kinetic a energy: 7.7845610378 au + Kinetic b energy: 6.7735432250 au + Potential energy: -33.4892431793 au + Potential a energy: -18.7757730311 au + Potential b energy: -14.7134701482 au + ------------------------------------------------- + Two-electron energy: 4.4245883678 au + Two-electron aa energy: 1.1932336284 au + Two-electron ab energy: 3.2313547394 au + Two-electron bb energy: 0.0000000000 au + Coulomb energy: 7.1662065635 au + Coulomb aa energy: 2.7997526399 au + Coulomb ab energy: 3.2313547394 au + Coulomb bb energy: 1.1350991842 au + Exchange energy: -2.7416181957 au + Exchange a energy: -1.6065190115 au + Exchange b energy: -1.1350991842 au + ------------------------------------------------- + Electronic energy: -14.5065505488 au + Nuclear repulsion: 0.0000000000 au + UHF energy: -14.5065505488 au + ------------------------------------------------- + UHF HOMO a energy: -6.448889 eV + UHF LUMO a energy: 1.306653 eV + UHF HOMOa-LUMOa gap: 7.755542 eV + ------------------------------------------------- + UHF HOMO b energy: -128.126772 eV + UHF LUMO b energy: 0.905889 eV + UHF HOMOb-LUMOb gap : 129.032661 eV + ------------------------------------------------- + S (exact) : 3.000000 + S : 3.000000 + (exact) : 2.000000 + : 2.000000 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 0.000000 + ------------------------------------------------- + + ----------------------------------------- + UHF spin-up orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99757840 0.22433488 0.00000000 0.00000000 0.00000000 + 2 0.01808137 -0.35232016 0.00000000 0.00000000 0.00000000 + 3 -0.00536995 -0.70063722 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.53634002 -0.01964709 0.03642320 + 5 0.00000000 0.00000000 0.00000000 0.27808757 0.15000360 + 6 0.00000000 0.00000000 0.07085886 -0.14871138 0.27569194 + 7 0.00000000 0.00000000 -0.54886156 -0.04729676 0.08768216 + 8 0.00000000 0.00000000 0.00000000 0.66944480 0.36110615 + 9 0.00000000 0.00000000 0.07251316 -0.35799535 0.66367777 + 6 7 8 9 + 1 0.00000000 -0.00978671 0.00000000 0.00000000 + 2 0.00000000 -2.00710393 0.00000000 0.00000000 + 3 0.00000000 1.92140976 0.00000000 0.00000000 + 4 1.22142423 0.00000000 0.01122086 0.17094564 + 5 0.00000000 0.00000000 1.30515347 -0.08567021 + 6 -0.16136914 0.00000000 0.08493219 1.29391003 + 7 -1.21584899 0.00000000 -0.00952235 -0.14506949 + 8 0.00000000 0.00000000 -1.10759159 0.07270226 + 9 0.16063256 0.00000000 -0.07207595 -1.09805008 + + ----------------------------------------- + UHF spin-down orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000 + 2 0.01770722 -0.02073430 0.00000000 0.00000000 0.00000000 + 3 -0.00612257 1.04026501 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.01285725 0.02043569 0.14863214 + 5 0.00000000 0.00000000 0.15602453 0.09816389 0.00000000 + 6 0.00000000 0.00000000 -0.09731824 0.15468043 -0.01963662 + 7 0.00000000 0.00000000 -0.06048857 0.09614229 0.88576256 + 8 0.00000000 0.00000000 0.73403704 0.46182436 0.00000000 + 9 0.00000000 0.00000000 -0.45784591 0.72771357 -0.11702302 + 6 7 8 9 + 1 0.00000000 0.00000000 0.03121871 0.00000000 + 2 0.00000000 0.00000000 -2.03768966 0.00000000 + 3 0.00000000 0.00000000 1.76083731 0.00000000 + 4 -0.00959284 0.17431589 0.00000000 -1.32568709 + 5 -1.33088497 -0.07324037 0.00000000 0.00000000 + 6 -0.07260943 1.31941986 0.00000000 0.17514389 + 7 0.00740452 -0.13455091 0.00000000 0.99747805 + 8 1.02728315 0.05653276 0.00000000 0.00000000 + 9 0.05604575 -1.01843347 0.00000000 -0.13178237 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -4.74712616 + 2 -0.38927141 + 3 -0.23699229 + 4 0.04801863 + 5 0.04801863 + 6 0.39370428 + 7 0.40988920 + 8 0.43513796 + 9 0.43513796 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -4.70857207 + 2 0.03329080 + 3 0.12673661 + 4 0.12673661 + 5 0.15961124 + 6 0.47922281 + 7 0.47922281 + 8 0.49186357 + 9 0.51235955 + + Total CPU time for UHF = 0.001 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.001 seconds + + + ************************************************ + | One-shot G0W0 calculation | + | *** Unrestricted version *** | + ************************************************ + + Tamm-Dancoff approximation activated! + + + ------------------------------------------------------------- + RPA@UHF calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.301673 | 8.208931 | + | 2 | 0.301673 | 8.208931 | + | 3 | 0.495256 | 13.476595 | + | 4 | 0.495256 | 13.476595 | + | 5 | 0.664016 | 18.068786 | + | 6 | 0.678515 | 18.463337 | + | 7 | 0.681585 | 18.546884 | + | 8 | 0.681585 | 18.546884 | + | 9 | 0.806855 | 21.955648 | + | 10 | 0.855869 | 23.289381 | + | 11 | 0.856160 | 23.297299 | + | 12 | 0.856160 | 23.297299 | + | 13 | 4.760931 | 129.551529 | + | 14 | 4.798555 | 130.575320 | + | 15 | 4.798555 | 130.575320 | + | 16 | 4.837455 | 131.633855 | + | 17 | 4.837455 | 131.633855 | + | 18 | 4.869807 | 132.514190 | + | 19 | 5.156163 | 140.306330 | + | 20 | 5.167652 | 140.618962 | + ------------------------------------------------------------- + + *** Quasiparticle energies obtained by linearization *** + + -------------------------------------------------------------------------------------------------------------------------------- + Unrestricted one-shot G0W0 calculation (eV) + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 2.972974 2.868076| 0.892301 0.897159| -126.523094 -125.553653| +| 2| -10.592615 0.905889| 0.016891 -0.741062| 0.969734 0.965457| -10.576234 0.190425| +| 3| -6.448889 3.448679| 0.168181 -0.447188| 0.979999 0.970408| -6.284072 3.014724| +| 4| 1.306653 3.448679| -0.110841 -0.447188| 0.984833 0.970408| 1.197494 3.014724| +| 5| 1.306653 4.343243| -0.110841 -0.262704| 0.984833 0.985031| 1.197494 4.084472| +| 6| 10.713239 13.040317| -0.220768 -1.209004| 0.978456 0.791743| 10.497227 12.083096| +| 7| 11.153653 13.040317| -0.418786 -1.209004| 0.966367 0.791743| 10.748952 12.083096| +| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| +| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| + -------------------------------------------------------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -6.284072 + G0W0 LUMO energy (eV): 0.190425 + G0W0 HOMO-LUMO gap (eV): 6.474497 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@G0W0 total energy = -14.518568 + RPA@G0W0 correlation energy = -0.012018 + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.084532 | -2.300242 | + | 2 | 0.003653 | 0.099402 | + | 3 | 0.068619 | 1.867213 | + | 4 | 0.068619 | 1.867213 | + | 5 | 0.143001 | 3.891249 | + | 6 | 0.201811 | 5.491558 | + | 7 | 0.201811 | 5.491558 | + | 8 | 0.259908 | 7.072443 | + | 9 | 0.365209 | 9.937851 | + | 10 | 0.377346 | 10.268119 | + | 11 | 0.380302 | 10.348538 | + | 12 | 0.380302 | 10.348538 | + | 13 | 0.514626 | 14.003674 | + | 14 | 0.514626 | 14.003674 | + | 15 | 0.560391 | 15.249025 | + | 16 | 0.564795 | 15.368849 | + | 17 | 4.226223 | 115.001373 | + | 18 | 4.242892 | 115.454980 | + | 19 | 4.242892 | 115.454980 | + | 20 | 4.367893 | 118.856432 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.300242 eV f = 0.0000 = 0.0037 + ------------------------------------------------------------- + 2A -> 5B = 0.195866 + 3A -> 2B = 0.970045 + 3A -> 8B = -0.120588 + + ------------------------------------------------------------- + Excitation n. 2: 0.099402 eV f = 0.0000 = 1.9985 + ------------------------------------------------------------- + 2A -> 2B = 0.707214 + 2A -> 8B = -0.106883 + 3A -> 5B = 0.674487 + 3A -> 9B = -0.183005 + + ------------------------------------------------------------- + Excitation n. 3: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.381148 + 3A -> 4B = -0.908506 + 3A -> 7B = -0.167192 + + ------------------------------------------------------------- + Excitation n. 4: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.908506 + 3A -> 4B = -0.381148 + 3A -> 6B = 0.167192 + + ------------------------------------------------------------- + Excitation n. 5: 3.891249 eV f = 0.0000 = 0.0234 + ------------------------------------------------------------- + 2A -> 2B = -0.686629 + 3A -> 5B = 0.717296 + + ------------------------------------------------------------- + Excitation n. 6: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.976791 + 2A -> 6B = 0.163785 + 2A -> 7B = 0.128946 + + ------------------------------------------------------------- + Excitation n. 7: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = -0.976791 + 2A -> 6B = 0.128946 + 2A -> 7B = -0.163785 + + ------------------------------------------------------------- + Excitation n. 8: 7.072443 eV f = 0.0000 = 0.0133 + ------------------------------------------------------------- + 2A -> 5B = -0.958868 + 2A -> 9B = 0.190086 + 3A -> 2B = 0.210445 + + ------------------------------------------------------------- + Excitation n. 9: 9.937851 eV f = 0.0000 = 0.9834 + ------------------------------------------------------------- + 2A -> 2B = 0.125265 + 2A -> 8B = 0.287586 + 3A -> 5B = 0.167806 + 3A -> 9B = 0.934578 + + ------------------------------------------------------------- + Excitation n. 10: 10.268119 eV f = 0.0000 = 0.9972 + ------------------------------------------------------------- + 2A -> 9B = 0.305560 + 3A -> 2B = 0.121316 + 3A -> 8B = 0.939179 + + ------------------------------------------------------------- + Excitation n. 11: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.140210 + 3A -> 6B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 12: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.140210 + 3A -> 7B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 13: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.166773 + 2A -> 4B = 0.125060 + 2A -> 6B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 14: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.125060 + 2A -> 4B = -0.166773 + 2A -> 7B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 15: 15.249025 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 2A -> 2B = -0.112678 + 2A -> 8B = -0.946739 + 3A -> 9B = 0.297646 + + ------------------------------------------------------------- + Excitation n. 16: 15.368849 eV f = 0.0000 = 0.9857 + ------------------------------------------------------------- + 2A -> 5B = -0.179874 + 2A -> 9B = -0.929728 + 3A -> 8B = 0.321310 + + ------------------------------------------------------------- + Excitation n. 17: 115.001373 eV f = 0.0000 = 1.0172 + ------------------------------------------------------------- + 1A -> 2B = -0.950651 + 1A -> 8B = 0.310233 + + ------------------------------------------------------------- + Excitation n. 18: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.679768 + 1A -> 5B = 0.568999 + 1A -> 8B = -0.142778 + 1A -> 9B = 0.440193 + + ------------------------------------------------------------- + Excitation n. 19: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.568999 + 1A -> 5B = -0.679768 + 1A -> 8B = -0.440193 + 1A -> 9B = -0.142778 + + ------------------------------------------------------------- + Excitation n. 20: 118.856432 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3B = 0.621799 + 1A -> 4B = -0.570321 + 1A -> 6B = -0.112937 + 1A -> 7B = -0.524731 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + *** dynamical TDA activated *** + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 6.474497 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 -2.300242 -2.514146 -0.213904 1.014404 + 2 0.099402 -0.151189 -0.250591 1.013468 + 3 1.867213 1.723326 -0.143887 1.011906 + 4 1.867213 1.723326 -0.143887 1.011906 + 5 3.891249 3.748669 -0.142581 1.013889 + 6 5.491558 5.310106 -0.181452 1.013155 + 7 5.491558 5.310106 -0.181452 1.013155 + 8 7.072443 6.910211 -0.162232 1.013494 + 9 9.937851 9.695362 -0.242489 1.014455 + 10 10.268119 10.083710 -0.184410 1.010499 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 + Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 + Tr@BSE@UG0W0 correlation energy = 0.0000000000 + Tr@BSE@UG0W0 total energy = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 0.003 seconds + + + ************************************************ + | Self-consistent evGW calculation | + ************************************************ + + Tamm-Dancoff approximation activated! + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent evG0W0 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.027812 2.918396| 0.888540 0.893843| -126.148071 -125.208376| +| 2| -10.592615 0.905889| 0.018212 -0.745147| 0.968764 0.965245| -10.574403 0.160741| +| 3| -6.448889 3.448679| 0.169819 -0.460324| 0.979224 0.968557| -6.279070 2.988355| +| 4| 1.306653 3.448679| -0.114617 -0.460324| 0.984246 0.968557| 1.192036 2.988355| +| 5| 1.306653 4.343243| -0.114617 -0.271972| 0.984246 0.983679| 1.192036 4.071271| +| 6| 10.713239 13.040317| -0.227287 -1.185963| 0.977063 0.755345| 10.485953 11.854354| +| 7| 11.153653 13.040317| -0.430396 -1.185963| 0.964932 0.755345| 10.723257 11.854354| +| 8| 11.840707 13.384290| -0.814398 -1.150389| 0.946074 0.915805| 11.026309 12.233901| +| 9| 11.840707 13.942014| -0.814398 -1.091249| 0.946074 0.924355| 11.026309 12.850765| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 0 + Convergence = 0.01378 + -------------------------------------------------------------------------------------------------------------------------------- + evGW HOMO energy (eV): -6.279070 + evGW LUMO energy (eV): 0.160741 + evGW HOMO-LUMO gap (eV): 6.439811 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@evGW total energy = -14.518568 + RPA@evGW correlation energy = -0.012018 + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent evG1W1 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.031423 2.921845| 0.888354 0.893664| -126.144459 -125.204927| +| 2| -10.592615 0.905889| 0.018241 -0.746193| 0.968712 0.965172| -10.574373 0.159696| +| 3| -6.448889 3.448679| 0.169929 -0.461228| 0.979186 0.968473| -6.278960 2.987451| +| 4| 1.306653 3.448679| -0.114817 -0.461228| 0.984215 0.968473| 1.191836 2.987451| +| 5| 1.306653 4.343243| -0.114817 -0.272649| 0.984215 0.983590| 1.191836 4.070594| +| 6| 10.713239 13.040317| -0.227632 -1.203724| 0.976989 0.770526| 10.485607 11.836593| +| 7| 11.153653 13.040317| -0.430933 -1.203724| 0.964870 0.770526| 10.722720 11.836593| +| 8| 11.840707 13.384290| -0.814197 -1.151366| 0.946127 0.915970| 11.026510 12.232924| +| 9| 11.840707 13.942014| -0.814197 -1.090998| 0.946127 0.924182| 11.026510 12.851016| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 1 + Convergence = 0.00065 + -------------------------------------------------------------------------------------------------------------------------------- + evGW HOMO energy (eV): -6.278960 + evGW LUMO energy (eV): 0.159696 + evGW HOMO-LUMO gap (eV): 6.438656 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@evGW total energy = -14.518582 + RPA@evGW correlation energy = -0.012032 + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent evG2W2 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.031493 2.921909| 0.888349 0.893660| -126.144389 -125.204863| +| 2| -10.592615 0.905889| 0.018244 -0.746235| 0.968711 0.965169| -10.574370 0.159654| +| 3| -6.448889 3.448679| 0.169931 -0.461282| 0.979185 0.968468| -6.278957 2.987397| +| 4| 1.306653 3.448679| -0.114818 -0.461282| 0.984214 0.968468| 1.191836 2.987397| +| 5| 1.306653 4.343243| -0.114818 -0.272657| 0.984214 0.983589| 1.191836 4.070586| +| 6| 10.713239 13.040317| -0.227635 -1.200164| 0.976988 0.777738| 10.485604 11.840153| +| 7| 11.153653 13.040317| -0.430922 -1.200164| 0.964871 0.777738| 10.722731 11.840153| +| 8| 11.840707 13.384290| -0.814237 -1.151837| 0.946121 0.915910| 11.026470 12.232453| +| 9| 11.840707 13.942014| -0.814237 -1.091204| 0.946121 0.924144| 11.026470 12.850810| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 2 + Convergence = 0.00013 + -------------------------------------------------------------------------------------------------------------------------------- + evGW HOMO energy (eV): -6.278957 + evGW LUMO energy (eV): 0.159654 + evGW HOMO-LUMO gap (eV): 6.438611 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@evGW total energy = -14.518582 + RPA@evGW correlation energy = -0.012032 + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent evG3W3 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.031495 2.921910| 0.888349 0.893660| -126.144387 -125.204862| +| 2| -10.592615 0.905889| 0.018244 -0.746229| 0.968711 0.965169| -10.574370 0.159660| +| 3| -6.448889 3.448679| 0.169931 -0.461272| 0.979185 0.968469| -6.278957 2.987406| +| 4| 1.306653 3.448679| -0.114818 -0.461272| 0.984214 0.968469| 1.191835 2.987406| +| 5| 1.306653 4.343243| -0.114818 -0.272658| 0.984214 0.983588| 1.191835 4.070585| +| 6| 10.713239 13.040317| -0.227635 -1.200948| 0.976988 0.776163| 10.485604 11.839369| +| 7| 11.153653 13.040317| -0.430924 -1.200948| 0.964871 0.776163| 10.722729 11.839369| +| 8| 11.840707 13.384290| -0.814235 -1.151710| 0.946122 0.915928| 11.026472 12.232579| +| 9| 11.840707 13.942014| -0.814235 -1.091170| 0.946122 0.924151| 11.026472 12.850843| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 3 + Convergence = 0.00003 + -------------------------------------------------------------------------------------------------------------------------------- + evGW HOMO energy (eV): -6.278957 + evGW LUMO energy (eV): 0.159660 + evGW HOMO-LUMO gap (eV): 6.438617 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@evGW total energy = -14.518582 + RPA@evGW correlation energy = -0.012032 + -------------------------------------------------------------------------------------------------------------------------------- + + -------------------------------------------------------------------------------------------------------------------------------- + Self-consistent evG4W4 calculation + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 3.031495 2.921910| 0.888349 0.893660| -126.144388 -125.204862| +| 2| -10.592615 0.905889| 0.018244 -0.746230| 0.968711 0.965169| -10.574370 0.159659| +| 3| -6.448889 3.448679| 0.169931 -0.461275| 0.979185 0.968469| -6.278957 2.987404| +| 4| 1.306653 3.448679| -0.114818 -0.461275| 0.984214 0.968469| 1.191835 2.987404| +| 5| 1.306653 4.343243| -0.114818 -0.272657| 0.984214 0.983589| 1.191835 4.070585| +| 6| 10.713239 13.040317| -0.227635 -1.200776| 0.976988 0.776507| 10.485604 11.839541| +| 7| 11.153653 13.040317| -0.430924 -1.200776| 0.964871 0.776507| 10.722729 11.839541| +| 8| 11.840707 13.384290| -0.814235 -1.151740| 0.946122 0.915923| 11.026472 12.232549| +| 9| 11.840707 13.942014| -0.814235 -1.091177| 0.946122 0.924149| 11.026472 12.850836| + -------------------------------------------------------------------------------------------------------------------------------- + Iteration 4 + Convergence = 0.00001 + -------------------------------------------------------------------------------------------------------------------------------- + evGW HOMO energy (eV): -6.278957 + evGW LUMO energy (eV): 0.159659 + evGW HOMO-LUMO gap (eV): 6.438616 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@evGW total energy = -14.518582 + RPA@evGW correlation energy = -0.012032 + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.085458 | -2.325427 | + | 2 | 0.003016 | 0.082060 | + | 3 | 0.067503 | 1.836855 | + | 4 | 0.067503 | 1.836855 | + | 5 | 0.142364 | 3.873932 | + | 6 | 0.200755 | 5.462820 | + | 7 | 0.200755 | 5.462820 | + | 8 | 0.259552 | 7.062760 | + | 9 | 0.362378 | 9.860820 | + | 10 | 0.371825 | 10.117879 | + | 11 | 0.371825 | 10.117879 | + | 12 | 0.373803 | 10.171696 | + | 13 | 0.506405 | 13.779974 | + | 14 | 0.506405 | 13.779974 | + | 15 | 0.556930 | 15.154846 | + | 16 | 0.562058 | 15.294382 | + | 17 | 4.212326 | 114.623229 | + | 18 | 4.231057 | 115.132912 | + | 19 | 4.231057 | 115.132912 | + | 20 | 4.352101 | 118.426687 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.325427 eV f = 0.0000 = 0.0037 + ------------------------------------------------------------- + 2A -> 5B = 0.195454 + 3A -> 2B = 0.970107 + 3A -> 8B = -0.120726 + + ------------------------------------------------------------- + Excitation n. 2: 0.082060 eV f = 0.0000 = 1.9985 + ------------------------------------------------------------- + 2A -> 2B = -0.707990 + 2A -> 8B = 0.107166 + 3A -> 5B = -0.673500 + 3A -> 9B = 0.183473 + + ------------------------------------------------------------- + Excitation n. 3: 1.836855 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.487646 + 3A -> 4B = -0.855366 + 3A -> 7B = -0.173941 + + ------------------------------------------------------------- + Excitation n. 4: 1.836855 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.855366 + 3A -> 4B = -0.487646 + 3A -> 6B = 0.173941 + + ------------------------------------------------------------- + Excitation n. 5: 3.873932 eV f = 0.0000 = 0.0235 + ------------------------------------------------------------- + 2A -> 2B = -0.685724 + 3A -> 5B = 0.718135 + + ------------------------------------------------------------- + Excitation n. 6: 5.462820 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.294759 + 2A -> 4B = -0.931600 + 2A -> 6B = 0.169603 + 2A -> 7B = -0.128346 + + ------------------------------------------------------------- + Excitation n. 7: 5.462820 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.931600 + 2A -> 4B = -0.294759 + 2A -> 6B = -0.128346 + 2A -> 7B = -0.169603 + + ------------------------------------------------------------- + Excitation n. 8: 7.062760 eV f = 0.0000 = 0.0133 + ------------------------------------------------------------- + 2A -> 5B = 0.958750 + 2A -> 9B = -0.190876 + 3A -> 2B = -0.210203 + + ------------------------------------------------------------- + Excitation n. 9: 9.860820 eV f = 0.0000 = 0.9833 + ------------------------------------------------------------- + 2A -> 2B = 0.125843 + 2A -> 8B = 0.288439 + 3A -> 5B = 0.168099 + 3A -> 9B = 0.934185 + + ------------------------------------------------------------- + Excitation n. 10: 10.117879 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.145459 + 3A -> 6B = -0.984197 + + ------------------------------------------------------------- + Excitation n. 11: 10.117879 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.145459 + 3A -> 7B = -0.984197 + + ------------------------------------------------------------- + Excitation n. 12: 10.171696 eV f = 0.0000 = 0.9972 + ------------------------------------------------------------- + 2A -> 5B = 0.100126 + 2A -> 9B = 0.303639 + 3A -> 2B = 0.121238 + 3A -> 8B = 0.939721 + + ------------------------------------------------------------- + Excitation n. 13: 13.779974 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.137313 + 2A -> 4B = 0.162431 + 2A -> 6B = 0.946148 + 2A -> 7B = -0.244051 + + ------------------------------------------------------------- + Excitation n. 14: 13.779974 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.162431 + 2A -> 4B = 0.137313 + 2A -> 6B = -0.244051 + 2A -> 7B = -0.946148 + + ------------------------------------------------------------- + Excitation n. 15: 15.154846 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 2A -> 2B = -0.112669 + 2A -> 8B = -0.946442 + 3A -> 9B = 0.298544 + + ------------------------------------------------------------- + Excitation n. 16: 15.294382 eV f = 0.0000 = 0.9858 + ------------------------------------------------------------- + 2A -> 5B = -0.180475 + 2A -> 9B = -0.930192 + 3A -> 8B = 0.319628 + + ------------------------------------------------------------- + Excitation n. 17: 114.623229 eV f = 0.0000 = 1.0172 + ------------------------------------------------------------- + 1A -> 2B = -0.950569 + 1A -> 8B = 0.310485 + + ------------------------------------------------------------- + Excitation n. 18: 115.132912 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.832072 + 1A -> 5B = 0.306166 + 1A -> 8B = -0.282841 + 1A -> 9B = 0.365951 + + ------------------------------------------------------------- + Excitation n. 19: 115.132912 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = 0.306166 + 1A -> 5B = 0.832072 + 1A -> 8B = 0.365951 + 1A -> 9B = 0.282841 + + ------------------------------------------------------------- + Excitation n. 20: 118.426687 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3B = 0.785972 + 1A -> 4B = 0.291048 + 1A -> 6B = -0.526866 + 1A -> 7B = -0.141237 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + *** dynamical TDA activated *** + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 6.438616 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 -2.325427 -2.545766 -0.220340 1.014782 + 2 0.082060 -0.176149 -0.258209 1.013811 + 3 1.836855 1.687518 -0.149336 1.012294 + 4 1.836855 1.687518 -0.149336 1.012294 + 5 3.873932 3.726923 -0.147009 1.014285 + 6 5.462820 5.274377 -0.188442 1.013584 + 7 5.462820 5.274377 -0.188442 1.013584 + 8 7.062760 6.895280 -0.167480 1.013888 + 9 9.860820 9.611281 -0.249538 1.014795 + 10 10.117879 9.911134 -0.206746 1.015745 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@evUGW correlation energy (spin-conserved) = 0.0000000000 + Tr@BSE@evUGW correlation energy (spin-flip) = -0.0000000000 + Tr@BSE@evUGW correlation energy = -0.0000000000 + Tr@BSE@evUGW total energy = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for evGW = 0.004 seconds + + Total CPU time for QuAcK = 0.010 seconds +